Kalicinite Kagi H, Nagai T, Loveday J S, Wada C, Parise J B American Mineralogist 88 (2003) 1446-1451 Pressure-induced phase transformation of kalicinite (KHCO3) at 2.8 GPa and local structural changes around hydrogen atoms Sample: at P = 2.5 GPa _database_code_amcsd 0003176 CELL PARAMETERS: 14.3790 5.4940 3.6090 90.000 101.640 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 279.241 Density (g/cm3): 2.381 MAX. ABS. INTENSITY / VOLUME**2: 5.792769823 RIR: 0.792 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.57 24.17 7.0416 2 0 0 2 17.33 2.46 5.1183 1 1 0 4 24.95 26.80 3.5690 3 1 0 4 25.30 82.77 3.5208 4 0 0 2 29.64 11.03 3.0137 -1 1 1 4 30.06 1.80 2.9727 0 1 1 4 30.50 4.36 2.9309 2 0 1 2 31.80 87.46 2.8137 1 1 1 4 32.06 100.00 2.7920 -4 0 1 2 32.60 25.36 2.7470 0 2 0 2 32.81 99.07 2.7295 -3 1 1 4 33.23 6.89 2.6962 1 2 0 4 35.06 55.13 2.5592 2 2 0 4 35.83 6.20 2.5065 5 1 0 4 36.09 4.57 2.4891 -4 1 1 4 37.95 1.30 2.3709 3 2 0 4 38.35 2.13 2.3472 6 0 0 2 39.61 51.70 2.2755 4 0 1 2 40.20 31.19 2.2435 -5 1 1 4 41.32 1.36 2.1848 -1 2 1 4 41.64 2.33 2.1690 0 2 1 4 41.70 6.28 2.1658 4 2 0 4 42.04 47.83 2.1491 -2 2 1 4 42.97 3.56 2.1049 1 2 1 4 43.75 1.45 2.0690 -3 2 1 4 45.24 34.92 2.0043 2 2 1 4 46.16 3.55 1.9666 5 2 0 4 46.37 3.63 1.9581 -4 2 1 4 48.13 5.07 1.8907 5 1 1 4 48.17 15.07 1.8892 7 1 0 4 48.36 1.89 1.8823 3 2 1 4 50.24 7.25 1.8160 1 3 0 4 51.19 33.76 1.7845 6 2 0 4 51.57 1.08 1.7724 2 3 0 4 51.72 12.12 1.7674 0 0 2 2 51.94 4.18 1.7604 8 0 0 2 52.20 2.87 1.7524 4 2 1 4 53.08 5.08 1.7253 -4 0 2 2 53.24 12.10 1.7204 -8 0 1 2 53.60 9.45 1.7097 -1 1 2 4 53.73 2.43 1.7061 3 3 0 4 54.27 13.52 1.6903 -3 1 2 4 54.54 1.43 1.6825 0 1 2 4 56.30 1.28 1.6340 1 1 2 4 57.67 3.89 1.5985 1 3 1 4 58.71 1.28 1.5726 -6 0 2 2 59.52 2.86 1.5531 2 3 1 4 59.71 1.14 1.5487 7 1 1 4 61.63 7.89 1.5050 9 1 0 4 61.72 1.57 1.5030 6 2 1 4 62.07 1.73 1.4952 3 1 2 4 62.12 3.56 1.4942 3 3 1 4 62.17 1.24 1.4930 -9 1 1 4 63.33 9.35 1.4685 -5 3 1 4 63.63 4.64 1.4624 8 0 1 2 65.08 12.96 1.4332 -7 1 2 4 66.46 6.66 1.4068 2 2 2 4 66.89 1.29 1.3988 -6 3 1 4 68.29 3.93 1.3735 0 4 0 2 68.66 3.10 1.3670 1 4 0 4 68.79 1.90 1.3648 -6 2 2 4 69.36 3.17 1.3548 5 3 1 4 70.49 2.56 1.3359 5 1 2 4 73.26 1.10 1.2922 6 0 2 2 73.76 2.40 1.2845 -2 3 2 4 73.84 5.82 1.2834 -1 3 2 4 74.10 1.18 1.2796 4 4 0 4 74.40 3.18 1.2751 -3 3 2 4 74.45 3.08 1.2744 -9 1 2 4 75.54 1.07 1.2587 -3 4 1 4 75.74 3.88 1.2558 -11 1 1 4 75.85 1.71 1.2542 -10 2 1 4 76.61 1.32 1.2437 2 4 1 4 77.44 1.78 1.2324 -4 4 1 4 79.08 1.21 1.2109 7 3 1 4 80.78 2.46 1.1897 9 3 0 4 81.13 1.30 1.1855 6 4 0 4 81.27 2.47 1.1837 -9 3 1 4 81.93 2.33 1.1759 4 4 1 4 82.11 1.87 1.1737 -3 1 3 4 82.12 1.37 1.1736 12 0 0 2 82.50 6.32 1.1693 6 2 2 4 83.90 1.39 1.1533 -7 3 2 4 84.17 1.03 1.1502 -6 0 3 2 84.31 1.16 1.1487 -5 1 3 4 85.31 1.67 1.1378 8 0 2 2 86.01 2.57 1.1303 1 1 3 4 86.83 1.55 1.1217 -10 2 2 4 87.04 5.28 1.1196 10 2 1 4 88.03 1.53 1.1095 11 1 1 4 88.85 2.30 1.1014 -2 2 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.