KHCO3 Allan D R, Marshall W G, Pulham C R American Mineralogist 92 (2007) 1018-1025 The high-pressure crystal structure of potassium hydrogen carbonate (KHCO3) Sample: P = 6.57 GPa _database_code_amcsd 0004377 CELL PARAMETERS: 6.0564 5.2610 4.2047 95.293 100.438 108.689 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 123.174 Density (g/cm3): 2.699 MAX. ABS. INTENSITY / VOLUME**2: 5.482590771 RIR: 0.661 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.85 2.21 5.5920 1 0 0 2 19.51 1.09 4.5510 -1 1 0 2 21.78 3.82 4.0809 0 0 1 2 23.95 10.47 3.7153 -1 0 1 2 27.98 7.38 3.1886 1 1 0 2 28.91 20.17 3.0887 -1 1 1 2 29.85 6.23 2.9934 1 0 1 2 29.88 59.12 2.9903 1 -1 1 2 30.64 56.82 2.9178 0 1 1 2 30.87 8.22 2.8966 -2 1 0 2 31.34 39.76 2.8543 -1 -1 1 2 32.01 77.91 2.7960 2 0 0 2 34.42 28.02 2.6058 -1 2 0 2 34.60 81.71 2.5924 -2 0 1 2 35.47 100.00 2.5307 -2 1 1 2 36.54 10.18 2.4592 0 2 0 2 39.61 28.18 2.2755 -2 2 0 2 39.62 68.31 2.2748 0 -2 1 2 39.78 6.98 2.2661 1 -2 1 2 40.58 3.62 2.2233 2 -1 1 2 42.33 3.14 2.1353 2 1 0 2 42.38 6.28 2.1326 -1 2 1 2 42.81 15.17 2.1123 -2 -1 1 2 43.11 39.11 2.0983 2 0 1 2 43.69 4.11 2.0717 -1 0 2 2 44.40 43.06 2.0405 0 0 2 2 44.98 13.62 2.0155 -2 2 1 2 45.10 22.24 2.0104 1 2 0 2 45.28 15.00 2.0025 0 -1 2 2 45.73 3.46 1.9840 -3 1 0 2 46.06 29.78 1.9704 0 2 1 2 46.31 22.20 1.9605 2 -2 1 2 46.97 2.43 1.9345 -1 -1 2 2 47.36 4.85 1.9195 -3 1 1 2 48.28 3.87 1.8849 -1 1 2 2 48.86 2.66 1.8640 3 0 0 2 48.98 2.04 1.8598 -3 0 1 2 49.04 4.89 1.8577 -2 0 2 2 50.22 2.19 1.8168 -3 2 0 2 50.95 3.76 1.7922 1 0 2 2 51.12 7.75 1.7869 -2 1 2 2 52.48 5.24 1.7436 -1 3 0 2 52.97 7.72 1.7288 2 1 1 2 53.12 4.65 1.7241 -3 2 1 2 54.19 12.48 1.6926 -2 -1 2 2 54.25 4.58 1.6909 -2 3 0 2 54.83 3.46 1.6742 3 -1 1 2 57.06 2.12 1.6140 0 -3 1 2 57.08 2.14 1.6135 -1 -2 2 2 57.52 1.58 1.6023 -3 -1 1 2 57.53 3.85 1.6021 3 -2 1 2 57.83 10.67 1.5943 2 2 0 2 58.70 1.24 1.5728 3 1 0 2 59.15 1.46 1.5620 1 1 2 2 59.36 1.27 1.5568 -1 2 2 2 59.76 4.36 1.5474 -1 3 1 2 61.09 3.75 1.5170 -3 3 0 2 62.01 3.85 1.4967 2 0 2 2 62.08 6.64 1.4952 2 -2 2 2 62.33 1.27 1.4896 -4 1 1 2 62.50 10.05 1.4860 -4 1 0 2 63.80 3.50 1.4589 0 2 2 2 64.32 3.43 1.4483 -4 2 0 2 65.39 1.82 1.4272 -2 -2 2 2 65.57 3.18 1.4237 -4 0 1 2 65.68 2.24 1.4216 -3 -1 2 2 66.45 2.27 1.4071 3 -3 1 2 66.94 5.70 1.3978 1 -3 2 2 68.41 1.84 1.3713 -1 -1 3 2 71.08 11.79 1.3262 -4 1 2 2 71.87 1.28 1.3136 3 -1 2 2 72.17 3.91 1.3089 -1 -3 2 2 72.55 3.20 1.3029 -2 4 0 2 72.64 5.89 1.3015 -2 1 3 2 72.70 1.50 1.3007 1 2 2 2 72.85 1.82 1.2983 -1 4 0 2 72.91 2.32 1.2975 -2 -1 3 2 73.28 1.40 1.2919 1 -1 3 2 73.57 1.60 1.2874 3 2 0 2 73.83 1.90 1.2835 1 3 1 2 73.91 3.29 1.2824 -2 3 2 2 73.94 3.16 1.2818 1 -4 1 2 73.99 2.92 1.2811 0 -2 3 2 74.27 4.35 1.2770 -4 3 1 2 74.66 5.40 1.2712 -4 -1 1 2 74.95 1.02 1.2671 -2 -3 1 2 75.20 1.22 1.2635 -1 3 2 2 75.45 2.76 1.2599 0 1 3 2 75.64 1.99 1.2573 -1 -2 3 2 76.54 2.05 1.2447 3 0 2 2 76.77 2.74 1.2415 -3 4 0 2 76.85 2.00 1.2404 1 -2 3 2 76.86 2.56 1.2403 4 0 1 2 76.87 1.66 1.2402 2 3 0 2 77.00 1.76 1.2384 -3 0 3 2 77.12 3.45 1.2368 -3 3 2 2 77.36 1.12 1.2336 0 -4 1 2 77.66 2.58 1.2296 0 4 0 2 77.68 1.05 1.2293 -3 -2 2 2 78.49 1.72 1.2186 4 -3 1 2 80.04 1.22 1.1989 3 -3 2 2 80.20 1.02 1.1969 -1 4 1 2 80.94 1.68 1.1878 -5 2 1 2 81.19 1.48 1.1847 -2 2 3 2 81.41 2.23 1.1821 -2 -3 2 2 81.41 1.01 1.1821 -5 1 0 2 83.36 1.24 1.1593 1 -4 2 2 83.48 1.04 1.1580 1 1 3 2 84.08 1.97 1.1512 2 -2 3 2 85.12 3.37 1.1398 -1 -4 1 2 85.56 5.20 1.1350 2 2 2 2 86.22 2.49 1.1281 2 0 3 2 87.34 2.06 1.1165 0 2 3 2 87.70 2.98 1.1128 4 1 1 2 87.82 2.70 1.1116 4 -2 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.