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 = 6.02 GPa _database_code_amcsd 0004376 CELL PARAMETERS: 6.0938 5.2765 4.2139 95.306 100.539 108.786 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 124.432 Density (g/cm3): 2.672 MAX. ABS. INTENSITY / VOLUME**2: 5.176913179 RIR: 0.631 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.77 4.86 5.6204 1 0 0 2 19.41 1.38 4.5729 -1 1 0 2 21.74 4.06 4.0877 0 0 1 2 23.85 11.11 3.7303 -1 0 1 2 27.90 8.86 3.1974 1 1 0 2 28.82 20.61 3.0983 -1 1 1 2 29.79 5.68 2.9995 1 0 1 2 29.79 61.68 2.9993 1 -1 1 2 30.60 60.50 2.9216 0 1 1 2 30.68 8.61 2.9137 -2 1 0 2 31.23 36.60 2.8644 -1 -1 1 2 31.84 78.95 2.8102 2 0 0 2 34.30 29.43 2.6143 -1 2 0 2 34.41 94.81 2.6065 -2 0 1 2 35.28 100.00 2.5441 -2 1 1 2 36.46 12.83 2.4645 0 2 0 2 39.41 30.53 2.2864 -2 2 0 2 39.51 73.54 2.2809 0 -2 1 2 39.65 6.63 2.2733 1 -2 1 2 40.42 2.86 2.2317 2 -1 1 2 42.17 1.95 2.1428 2 1 0 2 42.28 5.86 2.1378 -1 2 1 2 42.62 16.95 2.1214 -2 -1 1 2 42.97 42.76 2.1047 2 0 1 2 43.57 3.72 2.0772 -1 0 2 2 44.32 45.09 2.0438 0 0 2 2 44.78 14.93 2.0239 -2 2 1 2 44.99 21.29 2.0150 1 2 0 2 45.18 15.50 2.0070 0 -1 2 2 45.45 4.88 1.9957 -3 1 0 2 45.99 30.97 1.9734 0 2 1 2 46.12 23.71 1.9683 2 -2 1 2 46.82 3.14 1.9402 -1 -1 2 2 47.06 5.21 1.9311 -3 1 1 2 48.17 3.99 1.8891 -1 1 2 2 48.60 3.71 1.8735 3 0 0 2 48.68 1.49 1.8704 -3 0 1 2 48.83 5.29 1.8652 -2 0 2 2 49.92 1.98 1.8270 -3 2 0 2 50.87 4.29 1.7951 1 0 2 2 50.92 8.50 1.7934 -2 1 2 2 52.33 4.98 1.7484 -1 3 0 2 52.81 5.48 1.7335 -3 2 1 2 52.83 7.75 1.7328 2 1 1 2 53.38 1.32 1.7163 0 -2 2 2 53.96 11.73 1.6993 -2 -1 2 2 54.03 5.03 1.6974 -2 3 0 2 54.58 3.29 1.6814 3 -1 1 2 56.90 2.31 1.6183 -1 -2 2 2 56.90 1.90 1.6182 0 -3 1 2 57.24 4.20 1.6094 3 -2 1 2 57.66 13.09 1.5987 2 2 0 2 58.45 1.04 1.5790 3 1 0 2 59.06 1.48 1.5641 1 1 2 2 59.24 1.26 1.5598 -1 2 2 2 59.62 4.70 1.5509 -1 3 1 2 60.76 3.78 1.5243 -3 3 0 2 61.86 3.50 1.4998 2 0 2 2 61.87 7.00 1.4996 2 -2 2 2 62.10 9.71 1.4946 -4 1 0 2 63.71 4.01 1.4608 0 2 2 2 63.90 4.13 1.4568 -4 2 0 2 65.13 2.75 1.4322 -2 -2 2 2 65.15 4.07 1.4318 -4 0 1 2 65.34 2.61 1.4281 -3 -1 2 2 66.12 2.57 1.4132 3 -3 1 2 66.73 5.94 1.4017 1 -3 2 2 68.22 1.83 1.3748 -1 -1 3 2 70.63 12.67 1.3337 -4 1 2 2 71.06 1.44 1.3267 -3 -2 1 2 71.62 1.58 1.3176 3 -1 2 2 71.93 3.60 1.3127 -1 -3 2 2 72.28 3.67 1.3072 -2 4 0 2 72.41 6.03 1.3052 -2 1 3 2 72.59 1.17 1.3024 1 2 2 2 72.63 2.79 1.3017 -2 -1 3 2 72.64 1.59 1.3016 -1 4 0 2 73.11 1.44 1.2943 1 -1 3 2 73.30 1.15 1.2915 3 2 0 2 73.67 3.58 1.2859 -2 3 2 2 73.69 1.96 1.2856 1 3 1 2 73.70 3.42 1.2855 1 -4 1 2 73.79 3.36 1.2841 0 -2 3 2 73.81 4.58 1.2838 -4 3 1 2 74.24 5.48 1.2774 -4 -1 1 2 75.04 1.08 1.2658 -1 3 2 2 75.33 2.80 1.2617 0 1 3 2 75.39 1.74 1.2607 -1 -2 3 2 76.31 2.17 1.2479 3 0 2 2 76.40 2.90 1.2466 -3 4 0 2 76.50 2.71 1.2452 4 0 1 2 76.63 1.77 1.2434 -3 0 3 2 76.65 2.05 1.2432 1 -2 3 2 76.65 1.76 1.2431 2 3 0 2 76.69 1.17 1.2426 4 1 0 2 76.77 3.56 1.2415 -3 3 2 2 77.13 1.62 1.2367 0 -4 1 2 77.46 2.72 1.2322 0 4 0 2 78.04 1.65 1.2245 4 -3 1 2 79.69 1.24 1.2032 3 -3 2 2 79.99 1.01 1.1995 -1 4 1 2 80.33 1.90 1.1952 -5 2 1 2 80.85 1.34 1.1888 -5 1 0 2 80.95 1.62 1.1877 -2 2 3 2 81.09 2.73 1.1859 -2 -3 2 2 83.07 1.16 1.1626 1 -4 2 2 83.35 1.27 1.1595 1 1 3 2 83.81 1.06 1.1542 3 2 1 2 83.83 2.02 1.1540 2 -2 3 2 84.86 3.32 1.1427 -1 -4 1 2 85.40 5.66 1.1368 2 2 2 2 86.03 1.26 1.1301 0 4 1 2 86.03 2.59 1.1300 2 0 3 2 87.20 2.09 1.1179 0 2 3 2 87.34 2.66 1.1165 4 1 1 2 87.40 2.79 1.1159 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.