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 = 1.8 GPa _database_code_amcsd 0003174 CELL PARAMETERS: 14.7460 5.5550 3.6452 90.000 102.870 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 291.092 Density (g/cm3): 2.284 MAX. ABS. INTENSITY / VOLUME**2: 5.845683833 RIR: 0.833 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.31 23.77 7.1878 2 0 0 2 17.11 2.25 5.1816 1 1 0 4 24.53 23.42 3.6284 3 1 0 4 24.77 90.61 3.5939 4 0 0 2 29.31 12.87 3.0470 -1 1 1 4 29.60 1.45 3.0175 4 1 0 4 29.85 1.88 2.9935 0 1 1 4 30.11 2.51 2.9681 -2 1 1 4 30.44 3.43 2.9363 2 0 1 2 31.21 100.00 2.8662 -4 0 1 2 31.65 80.29 2.8267 1 1 1 4 32.15 88.38 2.7844 -3 1 1 4 32.23 24.01 2.7775 0 2 0 2 34.62 53.87 2.5908 2 2 0 4 35.15 6.47 2.5534 5 1 0 4 35.24 2.02 2.5471 -4 1 1 4 37.54 3.13 2.3959 6 0 0 2 39.16 31.07 2.3004 -5 1 1 4 39.43 48.43 2.2852 4 0 1 2 40.85 2.95 2.2090 -1 2 1 4 41.07 6.10 2.1977 4 2 0 4 41.25 2.83 2.1884 0 2 1 4 41.45 48.93 2.1784 -2 2 1 4 44.92 34.91 2.0178 2 2 1 4 45.40 2.00 1.9976 5 2 0 4 45.47 5.02 1.9946 -4 2 1 4 47.18 10.78 1.9262 7 1 0 4 47.80 3.94 1.9029 5 1 1 4 49.64 5.60 1.8365 1 3 0 4 50.29 39.30 1.8142 6 2 0 4 50.81 4.44 1.7969 8 0 0 2 50.93 2.90 1.7931 2 3 0 4 51.43 12.48 1.7768 0 0 2 2 51.63 13.40 1.7702 -8 0 1 2 51.81 2.02 1.7647 4 2 1 4 52.09 6.06 1.7557 -4 0 2 2 53.02 1.79 1.7272 3 3 0 4 53.13 8.54 1.7237 -1 1 2 4 53.46 12.00 1.7140 -3 1 2 4 56.05 1.18 1.6408 1 1 2 4 57.11 5.07 1.6129 1 3 1 4 58.97 1.41 1.5662 2 3 1 4 59.14 1.26 1.5622 7 1 1 4 60.29 6.42 1.5351 9 1 0 4 60.35 1.81 1.5338 -9 1 1 4 61.15 1.24 1.5156 6 2 1 4 61.55 3.44 1.5066 3 3 1 4 61.90 1.81 1.4990 3 1 2 4 62.15 8.88 1.4937 -5 3 1 4 62.95 5.41 1.4766 8 0 1 2 63.37 12.75 1.4678 -7 1 2 4 66.11 6.77 1.4133 2 2 2 4 67.25 2.11 1.3922 -6 2 2 4 67.44 5.56 1.3887 0 4 0 2 68.68 3.12 1.3666 5 3 1 4 70.27 2.87 1.3395 5 1 2 4 72.20 4.02 1.3084 -9 1 2 4 73.03 4.91 1.2955 -1 3 2 4 73.04 2.14 1.2954 4 4 0 4 73.15 1.49 1.2938 6 3 1 4 73.31 3.69 1.2914 -3 3 2 4 73.42 3.78 1.2897 -11 1 1 4 73.72 2.62 1.2851 -10 2 1 4 74.29 1.00 1.2767 10 2 0 4 76.17 2.82 1.2498 -4 4 1 4 79.20 2.34 1.2095 9 3 0 4 79.25 2.51 1.2088 -9 3 1 4 79.83 1.21 1.2015 6 4 0 4 80.11 1.81 1.1980 12 0 0 2 81.02 2.68 1.1868 4 4 1 4 81.03 2.01 1.1866 -3 1 3 4 81.95 1.87 1.1757 -7 3 2 4 82.07 6.38 1.1743 6 2 2 4 82.76 1.32 1.1662 -5 1 3 4 84.17 1.32 1.1502 -10 2 2 4 84.86 1.31 1.1426 8 0 2 2 85.55 2.71 1.1351 1 1 3 4 85.82 6.02 1.1323 10 2 1 4 87.82 2.33 1.1116 -2 2 3 4 88.08 1.40 1.1090 -8 0 3 2 89.59 1.24 1.0942 0 4 2 4 89.75 1.80 1.0926 -8 4 1 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.