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 = 3.45 GPa _database_code_amcsd 0004372 CELL PARAMETERS: 6.3043 5.3587 4.2501 95.132 101.113 109.326 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 131.116 Density (g/cm3): 2.535 MAX. ABS. INTENSITY / VOLUME**2: 5.158731726 RIR: 0.662 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.33 2.97 5.7802 1 0 0 2 18.91 1.57 4.6922 -1 1 0 2 21.61 3.95 4.1129 0 0 1 2 23.39 10.23 3.8030 -1 0 1 2 27.47 8.01 3.2469 1 1 0 2 28.33 20.24 3.1502 -1 1 1 2 29.39 58.86 3.0387 1 -1 1 2 29.48 6.63 3.0296 1 0 1 2 29.70 7.97 3.0084 -2 1 0 2 30.37 54.00 2.9429 0 1 1 2 30.70 38.50 2.9119 -1 -1 1 2 30.94 80.85 2.8901 2 0 0 2 33.41 94.85 2.6819 -2 0 1 2 33.69 30.16 2.6600 -1 2 0 2 34.26 100.00 2.6176 -2 1 1 2 36.02 11.96 2.4935 0 2 0 2 38.37 28.92 2.3461 -2 2 0 2 39.02 68.20 2.3083 0 -2 1 2 39.06 5.40 2.3059 1 -2 1 2 39.62 3.46 2.2746 2 -1 1 2 41.31 2.11 2.1855 2 1 0 2 41.64 15.41 2.1691 -2 -1 1 2 41.67 6.24 2.1677 -1 2 1 2 42.26 39.77 2.1386 2 0 1 2 43.06 3.08 2.1008 -1 0 2 2 43.72 15.01 2.0705 -2 2 1 2 43.93 4.20 2.0610 -3 1 0 2 44.03 42.71 2.0565 0 0 2 2 44.40 21.55 2.0404 1 2 0 2 44.81 13.58 2.0228 0 -1 2 2 45.18 23.91 2.0067 2 -2 1 2 45.44 5.15 1.9961 -3 1 1 2 45.56 28.40 1.9912 0 2 1 2 46.22 3.31 1.9640 -1 -1 2 2 47.12 1.83 1.9288 -3 0 1 2 47.17 3.31 1.9267 3 0 0 2 47.63 3.78 1.9092 -1 1 2 2 47.84 5.43 1.9015 -2 0 2 2 48.32 2.57 1.8834 -3 2 0 2 49.92 7.87 1.8269 -2 1 2 2 50.50 3.18 1.8072 1 0 2 2 51.15 5.74 1.7858 -3 2 1 2 51.51 5.34 1.7743 -1 3 0 2 52.09 7.58 1.7557 2 1 1 2 52.81 1.37 1.7336 0 -2 2 2 52.85 4.84 1.7322 -2 3 0 2 52.91 11.30 1.7305 -2 -1 2 2 53.27 3.22 1.7198 3 -1 1 2 55.68 1.22 1.6507 -3 -1 1 2 55.80 4.14 1.6474 3 -2 1 2 56.12 2.13 1.6389 -1 -2 2 2 56.14 1.64 1.6383 0 -3 1 2 56.70 12.02 1.6234 2 2 0 2 57.05 1.19 1.6143 3 1 0 2 58.56 1.34 1.5762 -1 2 2 2 58.63 1.47 1.5745 1 1 2 2 58.78 4.47 1.5708 -1 3 1 2 59.06 3.76 1.5641 -3 3 0 2 59.62 1.30 1.5507 -4 1 1 2 59.97 10.47 1.5426 -4 1 0 2 60.98 6.33 1.5193 2 -2 2 2 61.18 3.55 1.5148 2 0 2 2 61.66 4.28 1.5042 -4 2 0 2 62.93 4.27 1.4770 -4 0 1 2 63.19 3.69 1.4715 0 2 2 2 63.70 2.73 1.4610 -3 -1 2 2 63.94 2.73 1.4560 -2 -2 2 2 64.51 2.48 1.4446 3 -3 1 2 65.85 6.29 1.4183 1 -3 2 2 67.46 1.84 1.3884 -1 -1 3 2 68.26 13.12 1.3739 -4 1 2 2 69.43 1.28 1.3538 -3 -2 1 2 70.40 1.34 1.3375 3 -1 2 2 70.85 3.44 1.3300 -2 4 0 2 70.88 3.68 1.3294 -1 -3 2 2 71.30 5.64 1.3228 -2 1 3 2 71.34 4.54 1.3221 -4 3 1 2 71.44 2.58 1.3204 -2 -1 3 2 71.50 1.35 1.3195 -1 4 0 2 71.80 1.48 1.3147 3 2 0 2 71.98 1.43 1.3119 1 2 2 2 72.00 5.58 1.3115 -4 -1 1 2 72.40 3.22 1.3053 -2 3 2 2 72.53 1.49 1.3033 1 -1 3 2 72.54 3.46 1.3031 1 -4 1 2 72.86 2.04 1.2982 1 3 1 2 73.05 3.28 1.2953 0 -2 3 2 74.12 1.19 1.2792 -1 3 2 2 74.45 1.68 1.2744 -1 -2 3 2 74.47 2.84 1.2740 -3 4 0 2 74.58 2.75 1.2724 4 0 1 2 74.61 1.02 1.2721 4 1 0 2 74.80 2.46 1.2693 0 1 3 2 74.91 1.73 1.2677 -3 0 3 2 74.94 3.66 1.2673 -3 3 2 2 75.12 2.06 1.2647 3 0 2 2 75.45 1.50 1.2600 2 3 0 2 75.53 1.03 1.2589 -3 -2 2 2 75.77 1.72 1.2554 4 -3 1 2 75.89 1.73 1.2537 1 -2 3 2 76.01 1.37 1.2521 0 -4 1 2 76.39 2.50 1.2468 0 4 0 2 77.12 1.95 1.2367 -5 2 1 2 77.90 1.11 1.2264 -5 1 0 2 78.10 1.31 1.2237 3 -3 2 2 78.82 1.11 1.2143 -1 4 1 2 79.64 2.30 1.2039 -2 -3 2 2 79.72 1.63 1.2029 -2 2 3 2 82.37 1.01 1.1707 3 2 1 2 82.83 2.02 1.1654 2 -2 3 2 83.55 3.14 1.1572 -1 -4 1 2 84.46 5.16 1.1470 2 2 2 2 84.93 1.01 1.1418 0 4 1 2 85.22 2.51 1.1387 2 0 3 2 85.33 2.77 1.1375 4 1 1 2 85.35 2.70 1.1373 4 -2 2 2 86.48 2.06 1.1253 0 2 3 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.