6.12980 6.13740 8.66280 N F 0.00050 0.00050 0.00070 8 B Immm 71 4 7.955 325.90 Immm 71

6.12980 6.13740 8.66280 N F 0.00050 0.00050 0.00070 8 B Immm 71 4 7.955 325.90 Immm 71 4 8.11A 7.956 390.38 325.90 I MAP SCM COR Barium Potassium Bismuth Oxide Ba.96 K.04 Bi O3 Ba0.96 Bi K0.04 O3 00ICSD 1997 NATUAS 335 421 1988 Schneemeyer, L.F., Thomas, J.K., STC2 Siegrist, T., Batlogg, B., Rupp, L.W., STC3 Opila, R.L., Cava, R.J., Murphy, D.W. ST oI 20.00 065064 FZ ATF TF 1.00: 0.00 1.00 0.00 / 0.00 0.00 1.00 / 1.00 0.00 0.00 6.130 6.130 6.130 60.08 60.00 60.00 162.95 1X 6.137 8.663 6.130 90.00 90.00 90.00 0.7085 0.7076 CuKa1 1.54060 E DDN 17.7 C C P 15.52 CC 0.062 20.8 .0128 24 90 31.2-0.12 0 5.00380 1 0 1 1M 5.00380 1 1 0 1M 4.33711 96 1 1 0M 4.33711 96 0 0 2M 3.06478999* 2 0 0+ 3.06478999* 1 1 2+ 2.61285 1 2 1 1+ 2.61285 1 0 1 3+ 2.50190 4 0 2 2M 2.50190 4 2 0 2M 2.16855191 2 2 0M 2.16855191 0 0 4M 1.98915 1 1 2 3+ 1.98915 1 2 1 3+ 1.93910 32 2 2 2+ 1.93910 32 1 1 4+ 1.77096293 1 3 2+ 1.77096293 2 0 4+ 1.66740 1 0 1 5+ 1.66740 1 1 0 5+ 1.53239110 4 0 0M 1.53239110 2 2 4M 1.46468 1 1 2 5+ 1.46468 1 2 1 5+ 1.44525 12 1 3 4+ 1.44525 12 3 1 4+ 1.37133 84 3 3 2+ 1.37133 84 4 2 0+ 1.32213 1 0 3 5+ 1.32213 1 3 0 5+ 1.30709 3 4 2 2+ 1.30709 3 2 0 6+ 1.25198 23 0 4 4 1.25095 22 4 0 4 1.21313 1 0 1 7+ 1.21313 1 1 0 7+ 1.20180 4 5 1 0+ 1.20180 4 2 2 6+ 1.15836 95 1 3 6+ 13P790151OI 1.15836 95 3 1 6+ 1.12923 1 3 4 3+ 1.12923 1 1 4 5+ 1.12830 1 5 0 3+ 1.12830 1 4 1 5+ 1.12798 1 2 1 7M 1.12798 1 1 2 7M 20000307 1 0 19990701 C 3.06/X 1.77/3 2.17/2 1.53/1 4.34/1 1.16/1 1.37/1 1.94/1 1.25/1 1.45/1C 5.00/1 4.34/1 3.06/X 2.61/1 2.50/1 2.17/2 1.99/1 1.94/1 1.77/3 1.67/1

3.928 27.85 N 0.001 0.01 28 B- R-3m 166 4.5 372.13 R-3m 166 4.50 7.89A 7.936 395.20 372.13 I A SCM cSCR Bismuth Calcium Oxide Bi1.6 Ca0.4 O2.8 Bi1.60 Ca0.40 O2.80 00GRNT 1990 Troemel, M., Hofer, P., Institut fur Anorganische Chemie, Frankfurt, Germany. hR 7.20 Orange CL Prepared by heating \Bi2 O3\ and \Ca C O3\ at 850 C for 4 hours. PR Antiglass disorder identified by Raman spectroscopy. 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 3.928 3.928 9.556 78.14 78.14 60.00 124.04 9 3.928 3.928 27.850 90.00 90.00 120.00 7.0901 CuKa1 1.5406 F Ni DDN D D SI 7.6 0.060 29 64 15.9-0.26 0 9.33000 3 0 0 3 4.65000 12 0 0 6 3.37900 20 1 0 1 3.30500 44 0 1 2 3.09600100 0 0 9 3.05900 77 1 0 4 2.90200 40 0 1 5 2.58500 14 1 0 7 2.43400 7 0 1 8 2.15400 1 1 0 10 2.03000 10 0 1 11 1.96300 37 1 1 0 1.85700 9 0 0 15 1.81300 35 1 0 13M 1.81300 35 1 1 6M 1.71600 15 0 1 14 1.69000 8 0 2 1 1.65700 44 1 1 9M 1.65700 44 0 2 4M 1.62600 6 2 0 5 1.56300 2 0 2 7 1.54800 22 1 0 16M 1.54800 22 0 0 18M 1.47600 6 0 1 17 1.41200 1 2 0 11 1.33100 4 0 2 13 1.28900 5 2 0 14M 1.28900 5 0 1 20+ 1.26500 3 2 1 4 1.21500 7 0 2 16 1.18700 7 1 0 22 1.03180 3 2 1 16M 1.03180 3 0 0 27M 1.02120 4 0 1 26 02/28/90 05/03/90 ll 98/ 6/ 3 0 0 10 94/03/21 H-08375 I 3.10/X 3.06/8 3.31/4 1.66/4 2.90/4 1.96/4 1.81/4 1.55/2 3.38/2 1.72/I 9.33/1 4.65/1 3.38/2 3.31/4 3.10/X 3.06/8 2.90/4 2.59/1 2.43/1 2.15/ 222222222222222 No. 79-1865 6.15510 6.10880 8.62560 90.077 T N N P F 0.00010 0.00010 0.00020 0.00900 1 A I2/m 12C 4 7.933 324.32 I2/m 12C 4 8.01A 7.874 384.49 324.32 Barium Potassium Bismuth Oxide Ba.9 K.1 Bi O3 00ICSD 1997 PRBMDO 41 4126 1990 Pei, S., Jorgensen, J.D., Dabrowski, B., Hinks, D.G., Richards, D.R., Mitchell, A.W., Newsam, J.M., Sinha, S.K., Vaknin, D., Jacobson, A.J. ST mC 20.00 067074 FZ ICSD SG: I12/M1 IT # is: 12 SG short form: I2/m SD REM RVP. RM REM TEM 10. RM At least one TF implausible. TT ITF TF 1.00: 0.00 0.00 1.00 / 0.00 -1.00 0.00 / 1.00 0.00 0.00 6.109 6.113 6.119 60.43 60.05 60.02 162.16 19X 8.626 6.109 6.155 90.00 90.08 90.00 1.4120 1.0076 CuKa1 1.54060 E DDN 17.7 C C P 7.69 CC 0.035 34.5 .0136 30 64 33.1-2.29 0

5.01345 1 -1 0 1M 5.01345 1 1 0 1M 4.33585100 1 1 0 4.31280 63 0 0 2 3.07755258 2 0 0 3.05917999* -1 1 2+ 3.05917999* 1 1 2+ 2.61964 3 -2 1 1M 2.61964 3 2 1 1M 2.60843 2 -1 2 1 2.60366 2 -1 0 3+ 2.60366 2 1 0 3+ 2.50673 1 -2 0 2M 2.50673 1 2 0 2M 2.49260 1 0 2 2 2.16792224 2 2 0 2.15640118 0 0 4 1.99661 1 -3 0 1M 1.99661 1 3 0 1M 1.98556 1 -2 1 3M 1.98556 1 2 1 3M 1.98263 1 -1 2 3+ 1.98263 1 1 2 3+ 1.94493 8 3 1 0 1.93624 16 -2 2 2M 1.93624 16 2 2 2M 1.93152 24 -1 1 4+ 1.93152 24 1 1 4+ 1.77214126 -3 1 2M 1.77214126 3 1 2M 1.76714121 -2 0 4 1.76382213 -1 3 2+ 1.76382213 1 3 2+ 1.76161162 0 2 4 1.67115 1 -3 0 3+ 1.67115 1 3 2 1+ 1.66598 1 -2 3 1M 1.66598 1 2 3 1M 1.66169 1 -1 0 5+ 1.66169 1 1 0 5+ 1.53877 30 4 0 0 1.52959 92 -2 2 4+ 1.52959 92 0 4 0+ 1.47000 1 -4 1 1M 1.47000 1 4 1 1M 1.46606 1 -3 2 3 1.46267 1 -2 3 3+ 1.46267 1 2 3 3+ 1.45888 1 -1 2 5+ 1.45888 1 1 2 5+ 1.44867 2 -4 0 2M 1.44867 2 4 0 2M 1.44518 6 3 3 0M 1.44518 6 -3 1 4M 1.44335 3 3 1 4 1.43915 8 0 4 2+ 1.43915 8 1 3 4+ 1.37423 29 4 2 0 1.37077 63 -3 3 2M 1.37077 63 3 3 2M 1.36802 48 2 4 0 1.36494 63 -1 1 6M 1.36494 63 1 1 6M 1.32513 1 -4 1 3 1.32372 1 4 1 3 1.32127 1 -3 0 5 1.31952 1 3 0 5 1.31731 1 -1 4 3M 1.31731 1 1 4 3M 1.30982 1 -4 2 2M 1.30982 1 4 2 2M 1.30422 1 -2 4 2+ 1.30422 1 -2 0 6+ 1.30073 1 0 2 6 1.25336 13 -4 0 4 1.25177 14 4 0 4 1.24630 25 0 4 4 1.21890 1 -5 0 1M 1.21890 1 5 0 1M 1.21559 1 -4 3 1M 1.21559 1 4 3 1M 1.21267 1 3 4 1+ 1.21267 1 -3 2 5+ 1.20976 1 2 3 5M 1.20976 1 0 5 1M 1.20676 1 5 1 0 1.20110 1 -3 3 4 1.20004 1 3 3 4 1.19838 2 1 5 0+ 1.19838 2 2 2 6+ 1.16173 23 -5 1 2M 1.16173 23 5 1 2M 1.15954 29 -4 2 4 1.15827 25 4 2 4 1.15678 31 -3 1 6 1.15537 64 3 1 6+ 1.15537 64 1 5 2+ 1.13209 1 -5 0 3M 1.13209 1 -5 2 1M 1.13172 1 5 2 1M 1.13172 1 5 0 3M 1.12861 1 -4 1 5+ 1.12861 1 4 3 3+ 1.12784 1 4 1 5M 1.12784 1 -3 4 3M 1.12670 1 3 4 3 1.12591 1 -2 5 1M 1.12591 1 2 5 1M 1.12490 1 -2 1 7 1.12379 1 -1 2 7+ 1.12379 1 1 2 7+ 20000307 1 0 19990701 CT3.06/X 3.08/3 2.17/2 1.76/2 1.77/1 2.16/1 4.34/1 1.53/1 1.16/1 4.31/ CT5.01/1 4.34/1 4.31/1 3.08/3 3.06/X 2.62/1 2.61/1 2.60/1 2.51/1 2.49/

6.15780 6.15780 8.66590 N N P F P791866O1 0.00020 0.00020 0.00020 2 A- P791866O2 Ibmm 74B 4 7.770 328.60 P791866O3 Imma 74A 4 8.01A 7.772 384.49 328.60 P791866O4 I MAP COR P791866O5 Barium Potassium Bismuth Oxide F P791866O6 Ba.9 K.1 Bi O3 P791866O7 Ba0.9 Bi K0.1 O3 P791866O8 00ICSD 1997 1P791866O9 PRBMDO 41 4126 1990 Pei, S., Jorgensen, J.D., Dabrowski, B., STC2P791866O9 Hinks, D.G., Richards, D.R., Mitchell, A.W., STC3P791866O9 Newsam, J.M., Sinha, S.K., Vaknin, D., STC4P791866O9 Jacobson, A.J. ST 5P791866O9 oI 20.00 P791866OA 067075 FZ 1P791866OB REM RVP. RM 2P791866OB ITF TF 3P791866OB 1.00: 0.00 1.00 0.00 / 0.00 0.00 1.00 / 1.00 0.00 0.00 P791866OC 6.143 6.143 6.143 90.28 119.84 119.84 164.30 7X P791866OD 6.158 8.666 6.158 90.00 90.00 90.00 0.7106 0.7106 P791866OE CuKa1 1.54060 E DDN 17.7 C P791866OF C P 15.29 CC 0.034 424.5 .0020 30 36 534.0-0.01 0 P791866OG

5.01960 1 1 0 1 4.35422 96 1 1 0 3.07135999* 1 1 2 1P791866OI 2.62452 2 2 1 1M 2.62452 2 1 2 1M 2.61519 1 1 0 3 2.50980 5 2 0 2M 2.50980 5 0 2 2M 2.17711190 2 2 0 2.16648103 0 0 4 1.99321 1 2 1 3M 1.99321 1 1 2 3M 1.94535 29 3 1 0+ 1.94535 29 2 2 2+ 1.93965 30 1 1 4 1.77615275 3 1 2M 1.77615275 1 3 2M 1.77180282 0 2 4M 1.77180282 2 0 4M 1.67564 1 2 3 1M 1.67564 1 3 2 1M 1.67320 1 3 0 3 1.66836 1 1 0 5 1.53945 55 0 4 0M 1.53945 55 4 0 0M 1.53568124 2 2 4 1.47179 1 4 1 1M 1.47179 1 1 4 1M 1.47014 1 2 3 3M 1.47014 1 3 2 3M 1.46685 1 1 2 5M 1.46685 1 2 1 5M 1.45061 10 4 0 2+ 1.45061 10 0 4 2+ 1.44824 16 1 3 4M 1.44824 16 3 1 4M 1.44432 9 0 0 6 1.37625 86 4 2 0+ 1.37625 86 3 3 2+ 1.37087 54 1 1 6 1.32666 1 4 1 3M 1.32666 1 1 4 3M 1.32424 1 3 0 5 1.31226 4 4 2 2M 1.31226 4 2 4 2M 1.30759 3 2 0 6M 1.30759 3 0 2 6M 1.25490 41 0 4 4M 16 1.25490 41 4 0 4M 1.21931 1 4 3 1+ 1.21931 1 5 0 1+ 17 1.21649 1 3 2 5M 1.21649 1 2 3 5M 1.21370 1 1 0 7 18 1.20764 4 1 5 0M 1.20764 4 5 1 0M 1.20582 4 3 3 4 19 1.20355 4 2 2 6 1.16331 60 5 1 2M 1.16331 60 1 5 2M 20 1.16208 62 2 4 4M 1.16208 62 4 2 4M 1.16005 80 3 1 6M 21 1.16005 80 1 3 6M 1.13289 1 4 3 3+ 1.13289 1 5 0 3+ 22 1.13139 1 4 1 5M 1.13139 1 1 4 5M 1.12914 1 1 2 7M 23 1.12914 1 2 1 7M 20000307 1 0 19990701 C 3.07/X 1.77/3 1.78/3 2.18/2 1.54/1 2.17/1 4.35/1 1.38/1 1.16/1 1.37/+ C 5.02/1 4.35/1 3.07/X 2.62/1 2.51/1 2.18/2 2.17/1 1.99/1 1.95/1 1.94/*

6.11900 6.12400 8.66400 90.010 N F 0.00200 0.00200 0.00500 0.04000 41 B- I2/m 12C 4 7.937 324.66 I2/m 12C 4 8.12A 7.941 388.15 324.66 I MAP Barium Bismuth Potassium Oxide F P802086M6 Ba0.994 ( Bi0.974 K0.023 ) O2.95 Ba0.994 Bi0.974 K0.023 O2.95 00ICSD 1997 PHYCE6 181 325 1991 Chaillout, C., Duerr, J., Chenavas, J., Marezio, M., Schneemeyer, L.F., Siegrist, T. ST 3 mC 19.76 069941 FZ ICSD SG: I12/M1 IT # is: 12 SG short form: I2/m SD ATF TF At least one TF implausible. TT 1.00: 0.00 0.00 1.00 / 0.00 -1.00 0.00 / 1.00 0.00 0.00 6.119 6.124 6.124 60.00 60.03 60.03 162.33 1X 8.664 6.124 6.119 90.00 90.01 90.00 1.4148 0.9992 CuKa1 1.54060 E DDN 17.7 C C P 7.93 CC 0.073 7.6 .0187 21 148 12.7 0.06 0 4.99856 1 -1 0 1+ 4.99856 1 1 0 1+ 4.32855 85 0 0 2M 4.32855 85 1 1 0M 3.06216999* -1 1 2+ 3.06216999* 1 1 2+ 2.60971 1 -1 0 3+ 2.60971 1 2 1 1+ 2.50044 2 0 2 2+ 2.50044 2 2 0 2+ 2.16428220 0 0 4M 2.16428220 2 2 0M 1.98693 1 1 2 3+ 1.98693 1 0 3 1+ 1.93619 29 -2 2 2+ 1.93619 29 3 1 0+ 1.76788328 -1 3 2+ 1.76788328 3 1 2+ 1.66590 1 -3 2 1+ 1.66590 1 3 2 1+ 1.53108119 -2 2 4+ 1.53108119 4 0 0+ 1.46354 1 -3 2 3+ 1.46354 1 4 1 1+ 1.44350 11 0 4 2+ 1.44350 11 4 0 2+ 1.36984105 -1 1 6+ 1.36984105 4 2 0+ 1.32103 1 0 3 5+ 1.32103 1 -4 1 3+ 1.30485 2 -4 2 2+ 1.30485 2 4 2 2+ 1.25022 30 0 4 4+ 1.25022 30 4 0 4+ 1.21270 1 -3 2 5+ 1.21270 1 5 0 1+ 1.20098 4 1 5 0+ 1.20098 4 3 3 4+ 1.15761115 -1 3 6+ 1.15761115 5 1 2+ 1.12739 1 2 5 1+ 1.12739 1 5 2 1+ 20000226 2 0 19990701 C 3.06/X 1.77/3 2.16/2 1.53/1 1.16/1 1.37/1 4.33/1 1.25/1 1.94/1 1.44/C 5.00/1 4.33/1 3.06/X 2.61/1 2.50/1 2.16/2 1.99/1 1.94/1 1.77/3 1.67/

No.80-2400 6.12700 12.01600 4.37800 T N N P F 0E A Pba2 32A 4 7.061 322.32 Pba2 32A 4 7.98A 7.062 342.70 322.32 I MAP Barium Potassium Bismuth Oxide F ( Ba0.6 K0.4 ) Bi O2.23 Ba0.6 Bi K0.4 O2.23 00ICSD 1997 JCOMAH 168 19 1991 Hinks, D.G., Jorgensen, J.D., Richards, D.R., Pei, S.-Y., Zheng, Y., Dabrowski, B., Mitchell, A.W. ST oP 16.92 071220 FZ REM TEM 403. RM REM RVP. RM Charge sum slightly deviates from zero. TT No R value given. TT At least one TF missing. TT At least one SOF implausible. TT 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 4.378 6.127 12.016 90.00 90.00 90.00 322.32 32 6.127 12.016 4.378 90.00 90.00 90.00 0.5099 0.3643 CuKa1 1.54060 E DDN 17.7 C C P 13.27 CC 999.9 .0002 30 31 999.9-0.07 0

6.00800 1 0 2 0 5.45836 1 1 1 0 4.37800107 0 0 1 4.28975179 1 2 0 3.53825 10 0 2 1 3.41519 26 1 1 1 3.35254 1 1 3 0 3.06404999* 1 2 1M 3.06404999* 2 0 0M 3.00400191 0 4 0 2.96854 51 2 1 0 2.72918 1 2 2 0 2.69725 28 1 4 0 2.66175 24 1 3 1 2.51001 33 2 0 1 2.47697 13 0 4 1 2.45698 1 2 1 1 2.43334 35 2 3 0 2.31602 1 2 2 1 2.29641 3 1 4 1 2.23726 3 1 5 0 2.18900102 0 0 2 2.14488110 2 4 0 2.12689 7 2 3 1 2.05674 1 0 2 2 2.03171 1 1 1 2 2.01346 3 3 1 0 2.00267 2 0 6 0 1.99220 8 1 5 1 1.94981 38 1 2 2 1.93366 19 3 2 0 1.92614 25 2 4 1 1.90356 15 1 6 0 1.89083 12 2 5 0 1.82927 42 3 1 1 1.82117 19 0 6 1M 1.82117 19 3 3 0M 1.78105 66 2 0 2 1.76882138 0 4 2M 1.76882138 3 2 1M 1.74569108 1 6 1 1.69969 11 1 4 2 1.68896 4 3 4 0 1.68014 23 3 3 1 1.67627 15 2 6 0 1.65293 1 1 7 0 1.62741 15 2 3 2 1.57577 1 3 4 1 1.56544 18 2 6 1M 1.56544 18 1 5 2M 1.55626 4 3 5 0 1.54638 2 1 7 1 1.53202 69 2 4 2M 1.53202 69 4 0 0M 1.51945 14 4 1 0 1.50200 18 0 8 0 1.49751 12 2 7 0 1.48191 3 3 1 2 1.47759 2 0 6 2 1.46637 13 3 5 1 1.45881 14 0 0 3M 1.45881 14 1 8 0M 1.44921 13 3 2 2 1.44581 14 4 0 1 1.43641 12 1 6 2M 1.43641 12 4 1 1M 1.43070 24 4 3 0+ 1.43070 24 3 6 0+ 1.42071 5 0 8 1 1.41691 5 0 2 3M 1.41691 5 2 7 1M 1.40982 2 1 1 3 1.40568 1 4 2 1 1.39922 1 3 3 2 1.38158 47 1 2 3 1.36459 6 4 4 0 1.35925 24 4 3 1M 1.35925 24 3 6 1M 1.34863 15 2 8 0 1.33720 3 1 3 3M 1.33720 3 3 4 2M 1.33087 2 2 6 2 1.31749 4 2 0 3 1.31407 3 3 7 0 1.31264 3 0 4 3 1.30964 2 2 1 3 1.30277 5 4 4 1 1.29168 7 4 5 0 1.28886 8 2 8 1 1.28351 1 1 4 3 1.26838 3 3 5 2 1.25859 6 3 7 1 1.25501 8 4 0 2 1.25152 4 2 3 3 1.24822 12 4 1 2 1.23849 15 4 5 1M 1.23849 15 0 8 2M 1.23596 10 2 7 2 1.22849 1 4 2 2 1.22393 1 2 9 0 1.22229 1 1 5 3 1.21908 2 5 1 0 1.21667 1 4 6 0 1.21393 10 1 8 2 1.21001 6 3 8 0 1.20655 6 2 4 3 1.20068 3 5 2 0 1.19759 17 4 3 2M 1.19759 17 3 6 2M 1.18161 7 3 1 3 1.17942 7 0 6 3+ 1.17942 7 2 9 1+ 1.17440 11 5 1 1 1.17224 6 4 6 1M 1.17224 6 5 3 0M 1.16483 13 3 2 3 1.15815 29 1 6 3+ 1.15815 29 5 2 1+ 1.15527 15 2 5 3 1.14821 15 2 8 2 1.14289 4 4 7 0 1.13857 16 1 10 1M 1.13857 16 3 3 3M 1.13194 9 5 3 1 1.12665 1 3 7 2 1.12060 1 1 9 2 1.11751 2 3 9 0 1.11245 7 4 5 2 1.10583 3 4 7 1 1.10067 3 2 6 3 1.09834 2 5 4 1 1.09450 6 0 0 4M 1.09450 6 1 7 3M 1.09167 5 5 5 0 20000226 0 0 19990701 CT3.06/X 3.00/2 4.29/2 1.77/1 2.14/1 1.75/1 4.38/1 2.19/1 1.53/1 1.78/+ CT6.01/1 5.46/1 4.38/1 4.29/2 3.54/1 3.42/1 3.35/1 3.06/X 3.00/2 2.97/*

6.12800 6.10400 8.62860 N E S F 0E A Ibmm 74B 4 7.709 322.76 Ibmm 74B 4 7.83A 7.710 374.66 322.76 I MAP SCM Barium Potassium Bismuth Oxide F Ba0.8 K0.2 Bi O3 Ba0.8 Bi K0.2 O3 00ICSD 1997 PRBMDO 44 9547 1991 Verwerft, M., Van Tendeloo, G., Hinks, D.G., STC2 Dabrowski, B., Mitchell, A.W., Marx, D.T., STC3 Pei, S., Jorgensen, J.D. ST 4P oI 20.00 071529 FZ REM MOD. RM REM TEM 295. RM No R value given. TT At least one TF missing. TT 1.00: 1.00 0.00 0.00 / 0.00 0.00 -1.00 / 0.00 1.00 0.00 6.104 6.109 6.109 60.21 60.03 60.03 161.38 1X 6.128 8.629 6.104 90.00 90.00 90.00 0.7102 0.7074 P810193OE CuKa1 1.54060 E DDN 17.7 C C P 14.54 CC 61.7 .0090 30 54 56.9 0.23 0

4.99620 1 1 0 1 4.32464145 1 1 0M 4.32464145 0 0 2M 3.05432999* 1 1 2M 3.05432999* 0 2 0M 2.61008 2 2 1 1 2.60368 1 1 2 1M 2.60368 1 1 0 3M 2.49810 4 2 0 2 2.49159 5 0 2 2 2.16232199 2 2 0 2.15715200 0 0 4 1.98326 1 2 1 3M 1.98326 1 1 2 3M 1.93708 14 3 1 0 1.93311 40 2 2 2+ 1.93311 40 1 1 4+ 1.76713149 3 1 2 1.76252270 1 3 2+ 1.76252270 0 2 4+ 1.66320 1 2 3 1 1.53200 28 4 0 0 1.52716113 2 2 4M 1.52716113 0 4 0M 1.46436 1 4 1 1 1.46028 1 2 3 3+ 1.46028 1 2 1 5+ 1.44368 5 4 0 2 1.44127 11 3 3 0M 1.44127 11 3 1 4M 1.43876 14 1 3 4+ 1.43876 14 0 0 6+ 1.36918 29 4 2 0 1.36724 60 3 3 2 1.36596 57 2 4 0 1.36463 68 1 1 6 1.32015 1 4 1 3 1.31654 1 1 4 3 1.30504 2 4 2 2 1.30225 3 2 4 2+ 1.30225 3 0 2 6+ 1.24905 20 4 0 4 1.24579 30 0 4 4 1.21174 1 4 3 1 1.20926 1 2 3 5M 1.20926 1 1 0 7M 1.20162 1 5 1 0 1.19855 4 3 3 4 1.19745 5 2 2 6M 1.19745 5 1 5 0M 1.15756 27 5 1 2 1.15599 31 4 2 4 1.15367 69 1 5 2+ 1.15367 69 1 3 6+ 1.12757 1 5 2 1M 1.12757 1 5 0 3M 1.12615 1 4 3 3M 1.12615 1 4 1 5M 1.12403 1 2 1 7+ 1.12403 1 1 2 7+ 20000226 1 0 19990701 C 3.05/X 1.76/3 2.16/2 1.77/1 4.32/1 1.53/1 1.15/1 1.36/1 1.37/1 1.93/+ C 5.00/1 4.32/1 3.05/X 2.61/1 2.60/1 2.50/1 2.49/1 2.16/2 1.98/1 1.94/*

4.24770 21.88500 N F 0.00060 0.00300 13 B- I4/mmm 139 2 6.844 394.87 I4/mmm 139 2 6.89A 6.844 813.75 394.87 I MAP Barium Potassium Bismuth Oxide F ( Ba0.565 K0.435 )3 Bi2 O7 Ba1.695 Bi2 K1.305 O7 00ICSD 1997 PRBMDO 44 9746 1991 Cava, R.J., Siegrist, T., Peck, Jr.,W.F., Krajewski, J.J., Batlogg, B., Rosamilia, J. ST tI 24.00 071399 FZ Charge sum slightly deviates from zero. TT ITF TF 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 4.248 4.248 11.347 100.79 100.79 90.00 197.44 15 4.248 4.248 21.885 90.00 90.00 90.00 5.1522 CuKa1 1.54060 E DDN 17.7 C C P 12.18 CC 0.024 999.9 .0001 30 31 999.9-0.01 0

10.9425474 0 0 2 5.47125131 0 0 4 4.16988168 1 0 1 3.67076 74 1 0 3 3.64750 23 0 0 6 3.04826999* 1 0 5 3.00358553 1 1 0 2.89644 31 1 1 2 2.73562 3 0 0 8 2.63292 23 1 1 4 2.51793 60 1 0 7 2.31863 1 1 1 6 2.18850129 0 0 10 2.12385263 2 0 0 2.11033 56 1 0 9 2.08494 25 2 0 2 2.02249 7 1 1 8 1.97991 29 2 0 4 1.89251 34 2 1 1 1.83832 20 2 1 3 1.83538 17 2 0 6 1.82375 13 0 0 12 1.80171 8 1 0 11 1.76878179 1 1 10 1.74259336 2 1 5 1.67761 3 2 0 8 1.62345 28 2 1 7 1.56321 7 0 0 14 1.55888 16 1 1 12 1.52413133 2 0 10 1.50179 71 2 2 0 1.49699 52 2 1 9 1.48784 8 2 2 2 1.44822 10 2 2 4 1.41295 6 3 0 1 1.38869 7 2 2 6 1.38665 16 1 1 14 1.38363 24 2 0 12 1.37987 66 1 0 15 1.37393 9 2 1 11 1.36781 1 0 0 16 1.34717 65 3 0 5 1.34324 90 3 1 0 1.33323 7 3 1 2 1.31646 1 2 2 8 1.30450 7 3 1 4 1.28980 6 3 0 7 1.25896 10 2 1 13M 1.25896 10 2 0 14M 1.23828 56 2 2 10 1.23201 11 1 0 17 1.22359 7 3 0 9 1.21583 1 0 0 18 1.20573 2 3 1 8 1.17640 6 3 2 1 1.16303 4 3 2 3 1.15931 11 2 2 12 1.15710 61 2 1 15 1.15359 32 3 0 11 1.14996 3 2 0 16 1.14481 67 3 1 10 1.13761 66 3 2 5 1.12700 2 1 1 18 1.11169 7 1 0 19 1.10243 6 3 2 7 1.09425 6 0 0 20 20000226 0 0 19990701 C 3.05/X 3.00/6 10.9/5 1.74/3 2.12/3 1.77/2 4.17/2 1.52/1 5.47/1 2.19/+ C 10.9/5 5.47/1 4.17/2 3.67/1 3.65/1 3.05/X 3.00/6 2.90/1 2.74/1 2.63/*

3.94000 27.85000 N X P F 0.00200 0.01000 45 B- R-3m 166 9 7.749 374.41 R-3m 166 9 10.11A 7.753 194.24 374.41 I MAP COR Calcium Bismuth Oxide F Ca0.20 Bi0.80 O1.19 Bi0.8 Ca0.2 O1.19 00ICSD 1997 MRBUAC 23 765 1988 Blower, S.K., Greaves, C. ST hR 6.57 202841 FZ Charge sum slightly deviates from zero. TT ITF TF 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 3.940 3.940 9.558 78.11 78.11 60.00 124.80 9 3.940 3.940 27.850 90.00 90.00 120.00 7.0685 CuKa1 1.54060 E DDN 17.7 C C P 11.30 CC 0.170 999.9 .0009 30 31 571.9 0.00 0

9.28333 26 0 0 3 4.64167137 0 0 6 3.38682102 1 0 1 3.31410482 0 1 2 3.09444404 0 0 9 3.06398999* 1 0 4 2.90960407 0 1 5 2.59007 80 1 0 7 2.43681150 0 1 8 2.32083 2 0 0 12 2.15756 1 1 0 10 2.03323108 0 1 11 1.97000364 1 1 0 1.92709 4 1 1 3 1.85667 27 0 0 15 1.81435285 1 0 13M 1.81435285 1 1 6M 1.71855 40 0 1 14 1.70288 14 0 2 1 1.69341 58 2 0 2 1.66182313 1 1 9 1.65705278 0 2 4 1.63126 64 2 0 5 1.56799 17 0 2 7 1.55053 6 1 0 16 1.54722 28 0 0 18 1.53199 32 2 0 8 1.50188 3 1 1 12 1.47684 70 0 1 17 1.45480 1 0 2 10 1.41483 29 2 0 11 1.35115 47 1 1 15 1.34678 27 1 0 19 1.33458 74 0 2 13 1.32619 5 0 0 21 1.29503 13 2 0 14 1.28927 16 0 1 20M 1.28927 16 2 1 1M 1.28417 42 1 2 2 1.26810 93 2 1 4 1.25643 47 1 2 5 1.22682 15 2 1 7 1.21680 60 1 1 18 1.20935 27 1 2 8 1.18686 41 1 0 22 1.18166 30 2 0 17 1.17028 1 2 1 10 1.16042 5 0 0 24 1.14917 26 1 2 11 1.14115 2 0 1 23 1.13738 43 3 0 0 1.12894 1 3 0 3 1.11180 3 0 2 19 1.10491 77 2 1 13+ 1.10491 77 0 3 6+ 1.10013 15 1 1 21 20000307 1 0 19990701 C 3.06/X 3.31/5 2.91/4 3.09/4 1.97/4 1.66/3 1.81/3 2.44/2 4.64/1 2.03/+ C 9.28/1 4.64/1 3.39/1 3.31/5 3.09/4 3.06/X 2.91/4 2.59/1 2.44/2 2.32/*

8888888888888888888888888888888888888888886.14230 60.143 TR N N P F P851642R1 0.00010 0.00400 1 A R-3m 166 2 7.826 164.39 R-3m 166 6 8.01A 7.767 384.49 493.18 I MAP Barium Potassium Bismuth Oxide Ba.9 K.1 Bi O3 00ICSD 1997 PRBMDO 41 4126 1990 Pei, S., Jorgensen, J.D., Dabrowski, B., Hinks, D.G., Richards, D.R., Mitchell, A.W., Newsam, J.M., Sinha, S.K., Vaknin, D., Jacobson, A.J. ST hR 10.00 067078 FZ ATF TF REM RVP. RM REM TEM 473. RM 3.00: 1.00 -1.00 0.00 /-1.00 0.00 1.00 /-1.00 -1.00 -1.00 6.142 6.142 6.142 60.14 60.14 60.14 164.39 1X 6.156 6.156 15.029 90.00 90.00 120.00 2.4416 CuKa1 1.54060 E DDN 17.7 C C P 3.58 CC 0.058 46.5 .0137 30 47 58.9 0.57 0

5.02419 1 0 1 0M 5.02419 1 1 1 1M 4.34794999* 1 1 0C 3.07114171 -1 1 0M 3.07114171 1 2 1M 2.61830 1 1 2 0M 2.61830 1 2 2 1M 2.51209 1 0 2 0C 2.50487 1 2 2 2C 2.17397 47 2 2 0C 1.99702 1 -1 2 0M 1.99702 1 1 3 1M 1.99157 1 2 3 2C 1.94278 15 2 3 1C 1.77696 1 -2 1 1M 1.77696 1 1 3 0M 1.77185 1 2 3 3C 1.67473 1 0 3 0M 1.67473 1 2 3 0M 1.66991 1 3 3 3C 1.53889 3 -2 2 0C 1.53557 5 2 4 2C 1.46924 1 1 4 2C 1.45071 1 -1 3 0M 1.45071 1 3 3 0M 1.44653 1 3 4 3C 1.37583 1 -3 -2 1 1.37405 1 3 4 1C 1.32671 1 -3 1 1M 1.32671 1 4 0 1M 1.32351 1 4 4 3C 1.31121 2 -2 2 2M 1.31121 2 0 4 2M 1.30915 2 4 4 2C 1.25605 1 0 4 0C 1.25244 1 4 4 4C 1.21896 1 -2 3 0M 1.21896 1 -3 -3 1M 1.21689 1 2 2 5C 1.21586 1 3 5 3C 1.20711 1 -2 3 1C 1.20470 1 2 5 3C 1.16329 1 -3 2 1M 1.16329 1 -1 4 1M 1.16186 1 2 5 1C 1.16007 1 4 5 3C 1.13281 1 -2 3 2M 1.13281 1 -4 -2 1M 1.13082 1 4 5 2M 1.13082 1 1 3 5M 20000227 1 0 19990701 CT4.35/X 3.07/2 2.17/1 1.94/1 1.54/1 1.31/1 5.02/1 2.62/1 2.51/1 2.50/CT5.02/1 4.35/X 3.07/2 2.62/1 2.51/1 2.50/1 2.17/1 2.00/1 1.99/1 1.94/ 4.27070 N F 0.00060 14 B- Pm-3m 221 1 7.165 77.89 Pm-3m 221 1 7.11A 7.166 336.16 77.89 I MAP Barium Potassium Bismuth Oxide ( Ba0.408 K0.592 ) ( Bi O3 ) Ba0.408 Bi K0.592 O3 00ICSD 1997 CJOPAW 31 1157 1993 Fun, H.-K., Wang, A., Chou, C.-H., Lee, T.-J., Tang, H.-Y., Wu, M.K., Liou, L.-S., Wang, J.-CcP 5.00 082334 FZ At least one TF missing. TT 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 4.271 4.271 4.271 90.00 90.00 90.00 77.89 3 4.271 4.271 4.271 90.00 90.00 90.00 4.2707 CuKa1 1.54060 E DDN 17.7 C C P 18.88 CC 0.012 999.9 .0001 13 13 999.9 0.00 0

4.27070359 1 0 0 3.01984999* 1 1 0 2.46569 25 1 1 1 2.13535261 2 0 0 1.90992125 2 1 0 1.74351326 2 1 1 1.50992134 2 2 0 1.42357 50 3 0 0 1.35051116 3 1 0 1.28766 11 3 1 1 1.23284 36 2 2 2 1.18448 18 3 2 0 1.14139114 3 2 1 20000227 0 0 19990701 C 3.02/X 4.27/4 1.74/3 2.14/3 1.51/1 1.91/1 1.35/1 1.14/1 1.42/1 1.23/+ C 4.27/4 3.02/X 2.47/1 2.14/3 1.91/1 1.74/3 1.51/1 1.42/1 1.35/1 1.29/*

4.28170 N F 0.00050 11 B- Pm-3m 221 1 7.413 78.50 7.38A 7.415 350.50 78.50 I MAP Barium Potassium Bismuth Oxide ( Ba0.554 K0.446 ) ( Bi O3 ) 00ICSD 1997 CJOPAW 31 1157 1993 Fun, H.-K., Wang, A., Chou, C.-H., Lee, T.-J., Tang, H.-Y., Wu, M.K., Liou, L.-S., Wang, J.-C. ST cP 5.00 082337 FZ At least one TF missing. TT 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 4.282 4.282 4.282 90.00 90.00 90.00 78.50 3 4.282 4.282 4.282 90.00 90.00 90.00 4.2817 CuKa1 1.54060 E DDN 17.7 C C P 19.96 CC 0.015 999.9 .0001 13 13 999.9 0.00 0

4.28170266 1 0 0 3.02762999* 1 1 0 2.47204 15 1 1 1 2.14085256 2 0 0 1.91483 93 2 1 0 1.74800324 2 1 1 1.51381131 2 2 0 1.42723 37 3 0 0 1.35399117 3 1 0 1.29098 7 3 1 1 1.23602 36 2 2 2 1.18753 13 3 2 0 1.14433115 3 2 1 20000227 0 0 19990701 C 3.03/X 1.75/3 4.28/3 2.14/3 1.51/1 1.35/1 1.14/1 1.91/1 1.43/1 1.24/+ C 4.28/3 3.03/X 2.47/1 2.14/3 1.91/1 1.75/3 1.51/1 1.43/1 1.35/1 1.29/*

8.64300 N X P F 0.00100 11 B- Fm-3m 225 4 7.590 7.506 645.64 Fm-3m 225 4 7.69A 7.507 729.70 645.64 I M MAP COR Barium Calcium Bismuth Oxide Perovskite M Ba2 ( Ca0.333 Bi0.667 ) Bi O5.833 Ba2 Bi1.667 Ca0.333 O5.833 00ICSD 1997 NIMBEU 97 82 1995 Demourgues, A., Dussarrat, C., Bontchev, R., Darriet, B., Weill, F., Darriet, J. ST 3P860393C9 cF 39.33 081091 REM RVP. RM 2P860393CB Calc. density unusual but tolerable. At least one TF implausible. 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 6.112 6.112 6.112 60.00 60.00 60.00 161.41 1 8.643 8.643 8.643 90.00 90.00 90.00 8.6430 CuKa1 1.54060 E DDN 17.7 C C P 21.95 CC 0.022 999.9 .0001 21 21 999.9 0.00 0

4.99004 26 1 1 1 4.32150 54 2 0 0 3.05576999* 2 2 0 2.60596 10 3 1 1 2.49502 1 2 2 2 2.16075244 4 0 0 1.98284 4 3 3 1 1.93263 22 4 2 0 1.76425347 4 2 2 1.66335 5 3 3 3 1.52788130 4 4 0 1.46093 4 5 3 1 1.44050 10 6 0 0 1.36658132 6 2 0 1.31805 1 5 3 3 1.30298 2 6 2 2 1.24751 37 4 4 4 1.21026 2 7 1 1 1.19857 4 6 4 0 1.15497136 6 4 2 1.12522 2 7 3 1 20000227 0 0 19990701 C 3.06/X 1.76/3 2.16/2 1.16/1 1.37/1 1.53/1 4.32/1 1.25/1 4.99/1 1.93/+ C 4.99/1 4.32/1 3.06/X 2.61/1 2.50/1 2.16/2 1.98/1 1.93/1 1.76/3 1.66/*

8.63900 N X P F 0.00200 23 B- Fm-3m 225 4 6.301 644.75 Fm-3m 225 4 6.66A 6.302 611.72 644.75 I M MAP COR Barium Calcium Bismuth Oxide F Perovskite (Ba, Bi), syn M ( Ba1.82 Ca0.18 ) ( Ca0.82 Ba0.18 ) Bi O5.5 Ba2 Bi Ca O5.5 00ICSD 1997 NIMBEU 97 82 1995 Demourgues, A., Dussarrat, C., Bontchev, R., Darriet, B., Weill, F., Darriet, J. ST cF 38.00 081092 FZ REM RVP. RM 1.00: 1.00 0.00 0.00 / 0.00 1.00 0.00 / 0.00 0.00 1.00 6.109 6.109 6.109 60.00 60.00 60.00 161.19 1 8.639 8.639 8.639 90.00 90.00 90.00 8.6390 CuKa1 1.54060 E DDN 17.7 C C P 17.63 CC 0.039 999.9 .0001 21 21 999.9 0.00 0 4.98773220 1 1 1 4.31950 12 2 0 0 3.05435999* 2 2 0 2.60476103 3 1 1 2.49386 8 2 2 2 2.15975250 4 0 0 1.98192 41 3 3 1 1.93174 4 4 2 0 1.76343333 4 2 2 1.66258 34 5 1 1 1.52717126 4 4 0 1.46026 31 5 3 1 1.43983 1 6 0 0 1.36595121 6 2 0 1.31744 10 5 3 3 1.30238 1 6 2 2 1.24693 34 4 4 4 1.20970 15 5 5 1 1.19801 1 6 4 0 1.15443122 6 4 2 1.12470 16 7 3 1 20000227 0 0 19990701 C 3.05/X 1.76/3 2.16/3 4.99/2 1.53/1 1.15/1 1.37/1 2.60/1 1.98/1 1.66/+ C 4.99/2 4.32/1 3.05/X 2.60/1 2.49/1 2.16/3 1.98/1 1.93/1 1.76/3 1.66/*