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) Note: Kalicinite-type structure Sample: P = 1.17 GPa _database_code_amcsd 0004367 CELL PARAMETERS: 14.8030 5.5641 3.6509 90.000 103.021 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 292.976 Density (g/cm3): 2.269 MAX. ABS. INTENSITY / VOLUME**2: 5.807199528 RIR: 0.833 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.27 26.80 7.2112 2 0 0 2 17.08 4.85 5.1912 1 1 0 4 24.47 27.31 3.6377 3 1 0 4 24.69 65.43 3.6056 4 0 0 2 29.26 14.53 3.0520 -1 1 1 4 29.52 1.12 3.0258 4 1 0 4 29.81 2.17 2.9970 0 1 1 4 30.04 2.61 2.9748 -2 1 1 4 30.42 2.09 2.9382 2 0 1 2 31.09 98.07 2.8769 -4 0 1 2 31.62 83.88 2.8292 1 1 1 4 32.05 100.00 2.7923 -3 1 1 4 32.17 23.60 2.7820 0 2 0 2 32.78 9.10 2.7317 1 2 0 4 34.56 54.55 2.5956 2 2 0 4 35.04 10.60 2.5608 5 1 0 4 35.12 1.65 2.5555 -4 1 1 4 37.35 1.60 2.4079 3 2 0 4 37.41 2.25 2.4037 6 0 0 2 38.29 1.04 2.3508 3 1 1 4 39.01 35.19 2.3087 -5 1 1 4 39.39 52.50 2.2876 4 0 1 2 40.98 5.32 2.2026 4 2 0 4 41.19 1.19 2.1914 0 2 1 4 41.37 40.62 2.1827 -2 2 1 4 42.58 3.73 2.1232 1 2 1 4 42.91 2.99 2.1075 -3 2 1 4 44.87 26.41 2.0202 2 2 1 4 45.29 3.06 2.0024 5 2 0 4 45.35 2.85 1.9999 -4 2 1 4 47.03 12.04 1.9321 7 1 0 4 47.73 2.27 1.9054 5 1 1 4 47.95 1.77 1.8971 3 2 1 4 49.55 7.02 1.8396 1 3 0 4 49.97 1.31 1.8250 -2 0 2 2 50.16 31.31 1.8189 6 2 0 4 50.63 6.49 1.8028 8 0 0 2 50.83 1.08 1.7962 2 3 0 4 51.38 10.87 1.7785 0 0 2 2 51.40 11.60 1.7777 -8 0 1 2 51.74 2.93 1.7670 4 2 1 4 51.95 6.47 1.7601 -4 0 2 2 52.91 2.27 1.7304 3 3 0 4 53.06 9.10 1.7260 -1 1 2 4 53.34 11.10 1.7175 -3 1 2 4 55.50 1.67 1.6557 7 2 0 4 56.00 2.78 1.6422 1 1 2 4 57.02 4.68 1.6151 1 3 1 4 57.06 1.63 1.6141 -6 0 2 2 58.88 2.81 1.5684 2 3 1 4 59.03 1.32 1.5648 7 1 1 4 59.28 1.80 1.5588 -4 3 1 4 60.08 8.50 1.5399 9 1 0 4 61.05 3.01 1.5179 6 2 1 4 61.46 4.41 1.5087 3 3 1 4 61.85 1.32 1.5000 3 1 2 4 61.98 8.75 1.4974 -5 3 1 4 62.82 3.62 1.4793 8 0 1 2 63.13 11.71 1.4728 -7 1 2 4 65.33 1.86 1.4284 -6 3 1 4 66.04 6.74 1.4146 2 2 2 4 67.03 1.87 1.3962 -6 2 2 4 67.31 3.21 1.3910 0 4 0 2 67.67 3.51 1.3846 1 4 0 4 68.56 2.87 1.3686 5 3 1 4 69.29 1.31 1.3560 -7 3 1 4 70.21 3.56 1.3405 5 1 2 4 71.89 4.16 1.3133 -9 1 2 4 72.69 2.40 1.3008 -2 3 2 4 72.91 4.83 1.2974 -1 3 2 4 73.08 3.83 1.2949 -11 1 1 4 73.15 3.47 1.2938 -3 3 2 4 73.41 2.39 1.2898 -10 2 1 4 75.95 1.06 1.2529 5 4 0 4 75.99 1.71 1.2523 -4 4 1 4 78.03 1.08 1.2246 7 3 1 4 78.95 1.90 1.2126 -9 3 1 4 78.95 2.66 1.2126 9 3 0 4 79.63 1.17 1.2040 6 4 0 4 79.80 1.42 1.2019 12 0 0 2 80.87 2.12 1.1886 -3 1 3 4 80.88 1.82 1.1885 4 4 1 4 81.67 1.15 1.1790 -7 3 2 4 81.97 4.91 1.1754 6 2 2 4 82.14 1.04 1.1734 -6 0 3 2 83.80 1.31 1.1544 -10 2 2 4 84.75 1.80 1.1438 8 0 2 2 85.47 2.26 1.1361 1 1 3 4 85.61 5.77 1.1346 10 2 1 4 87.02 1.03 1.1197 -12 0 2 2 87.67 2.03 1.1131 -2 2 3 4 87.74 1.79 1.1123 -8 0 3 2 89.79 1.10 1.0923 -9 3 2 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.