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 = 5.38 GPa _database_code_amcsd 0004375 CELL PARAMETERS: 6.1393 5.2958 4.2228 95.297 100.665 108.892 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 125.931 Density (g/cm3): 2.640 MAX. ABS. INTENSITY / VOLUME**2: 5.085640632 RIR: 0.627 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.67 1.78 5.6554 1 0 0 2 19.30 1.67 4.5993 -1 1 0 2 21.71 6.57 4.0938 0 0 1 2 23.75 12.04 3.7470 -1 0 1 2 27.80 8.45 3.2088 1 1 0 2 28.71 22.35 3.1097 -1 1 1 2 29.69 60.56 3.0087 1 -1 1 2 29.72 7.41 3.0063 1 0 1 2 30.46 9.53 2.9342 -2 1 0 2 30.55 56.41 2.9263 0 1 1 2 31.10 38.99 2.8761 -1 -1 1 2 31.64 81.10 2.8277 2 0 0 2 34.16 30.65 2.6249 -1 2 0 2 34.18 97.37 2.6233 -2 0 1 2 35.05 100.00 2.5601 -2 1 1 2 36.35 11.56 2.4714 0 2 0 2 39.17 29.98 2.2997 -2 2 0 2 39.38 72.44 2.2880 0 -2 1 2 39.50 5.79 2.2813 1 -2 1 2 40.24 4.54 2.2414 2 -1 1 2 41.97 2.73 2.1524 2 1 0 2 42.14 7.45 2.1444 -1 2 1 2 42.39 16.49 2.1325 -2 -1 1 2 42.81 41.47 2.1122 2 0 1 2 43.45 2.78 2.0828 -1 0 2 2 44.25 47.43 2.0469 0 0 2 2 44.54 14.87 2.0340 -2 2 1 2 44.85 23.05 2.0210 1 2 0 2 45.08 15.12 2.0112 0 -1 2 2 45.11 3.85 2.0098 -3 1 0 2 45.89 31.48 1.9774 0 2 1 2 45.90 25.41 1.9771 2 -2 1 2 46.67 3.71 1.9462 -1 -1 2 2 46.70 4.61 1.9452 -3 1 1 2 48.05 3.39 1.8936 -1 1 2 2 48.28 2.61 1.8851 3 0 0 2 48.33 2.21 1.8833 -3 0 1 2 48.60 4.75 1.8735 -2 0 2 2 49.56 2.45 1.8393 -3 2 0 2 50.69 9.68 1.8009 -2 1 2 2 50.78 3.12 1.7979 1 0 2 2 52.13 5.68 1.7545 -1 3 0 2 52.44 5.92 1.7448 -3 2 1 2 52.67 8.03 1.7378 2 1 1 2 53.23 1.79 1.7209 0 -2 2 2 53.71 11.58 1.7067 -2 -1 2 2 53.76 4.78 1.7053 -2 3 0 2 54.28 3.61 1.6899 3 -1 1 2 56.69 2.40 1.6236 -1 -2 2 2 56.71 1.94 1.6233 0 -3 1 2 56.87 1.30 1.6191 -3 -1 1 2 56.91 3.88 1.6179 3 -2 1 2 57.44 11.41 1.6044 2 2 0 2 58.13 1.54 1.5869 3 1 0 2 58.97 1.55 1.5664 1 1 2 2 59.09 1.54 1.5634 -1 2 2 2 59.43 4.15 1.5554 -1 3 1 2 60.38 3.73 1.5331 -3 3 0 2 61.63 11.27 1.5050 -4 1 0 2 61.66 6.58 1.5044 2 -2 2 2 61.71 4.61 1.5032 2 0 2 2 63.40 3.90 1.4671 -4 2 0 2 63.59 3.24 1.4631 0 2 2 2 64.65 3.92 1.4417 -4 0 1 2 64.84 2.72 1.4380 -2 -2 2 2 64.95 2.70 1.4357 -3 -1 2 2 65.75 2.30 1.4203 3 -3 1 2 66.50 6.30 1.4060 1 -3 2 2 68.02 1.72 1.3782 -1 -1 3 2 70.09 13.23 1.3425 -4 1 2 2 70.67 1.20 1.3329 -3 -2 1 2 71.34 1.08 1.3221 3 -1 2 2 71.66 3.86 1.3170 -1 -3 2 2 71.94 3.57 1.3124 -2 4 0 2 72.15 5.49 1.3092 -2 1 3 2 72.34 3.24 1.3063 -2 -1 3 2 72.37 1.68 1.3058 -1 4 0 2 72.45 1.86 1.3045 1 2 2 2 72.95 1.64 1.2968 3 2 0 2 72.97 1.59 1.2966 1 -1 3 2 73.26 4.63 1.2922 -4 3 1 2 73.39 3.21 1.2901 -2 3 2 2 73.41 3.55 1.2898 1 -4 1 2 73.50 2.06 1.2885 1 3 1 2 73.59 3.55 1.2871 0 -2 3 2 73.72 5.45 1.2851 -4 -1 1 2 74.83 1.54 1.2688 -1 3 2 2 75.14 1.63 1.2643 -1 -2 3 2 75.21 2.80 1.2634 0 1 3 2 75.96 2.95 1.2527 -3 4 0 2 76.04 2.08 1.2516 3 0 2 2 76.07 2.87 1.2512 4 0 1 2 76.22 1.00 1.2491 4 1 0 2 76.23 1.80 1.2490 -3 0 3 2 76.36 3.81 1.2471 -3 3 2 2 76.36 1.74 1.2471 2 3 0 2 76.45 1.80 1.2459 1 -2 3 2 76.84 1.38 1.2405 0 -4 1 2 76.88 1.06 1.2400 -3 -2 2 2 77.20 2.62 1.2357 0 4 0 2 77.52 2.02 1.2314 4 -3 1 2 79.31 1.38 1.2080 3 -3 2 2 79.61 1.90 1.2042 -5 2 1 2 79.72 1.16 1.2029 -1 4 1 2 80.19 1.04 1.1970 -5 1 0 2 80.67 1.72 1.1910 -2 2 3 2 80.72 2.49 1.1904 -2 -3 2 2 83.48 1.08 1.1579 3 2 1 2 83.58 2.57 1.1568 2 -2 3 2 84.53 3.46 1.1463 -1 -4 1 2 85.19 5.31 1.1391 2 2 2 2 85.84 2.59 1.1320 2 0 3 2 86.88 3.07 1.1211 4 1 1 2 86.93 3.02 1.1207 4 -2 2 2 87.04 2.54 1.1196 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.