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 = 4.77 GPa _database_code_amcsd 0004374 CELL PARAMETERS: 6.1858 5.3147 4.2330 95.253 100.793 109.016 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 127.485 Density (g/cm3): 2.608 MAX. ABS. INTENSITY / VOLUME**2: 5.383947689 RIR: 0.672 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.57 3.29 5.6906 1 0 0 2 19.19 1.47 4.6262 -1 1 0 2 21.67 2.30 4.1016 0 0 1 2 23.63 10.79 3.7645 -1 0 1 2 27.70 8.44 3.2200 1 1 0 2 28.59 18.16 3.1224 -1 1 1 2 29.60 58.47 3.0184 1 -1 1 2 29.64 5.33 3.0140 1 0 1 2 30.24 8.41 2.9552 -2 1 0 2 30.49 57.79 2.9322 0 1 1 2 30.97 36.68 2.8871 -1 -1 1 2 31.44 75.05 2.8453 2 0 0 2 33.95 88.97 2.6403 -2 0 1 2 34.02 29.05 2.6354 -1 2 0 2 34.81 100.00 2.5769 -2 1 1 2 36.25 12.24 2.4782 0 2 0 2 38.94 28.24 2.3131 -2 2 0 2 39.27 68.63 2.2945 0 -2 1 2 39.36 6.04 2.2890 1 -2 1 2 40.05 2.60 2.2513 2 -1 1 2 41.78 1.52 2.1619 2 1 0 2 41.99 4.94 2.1517 -1 2 1 2 42.16 15.05 2.1432 -2 -1 1 2 42.65 41.43 2.1201 2 0 1 2 43.31 4.07 2.0891 -1 0 2 2 44.16 40.56 2.0508 0 0 2 2 44.30 14.18 2.0449 -2 2 1 2 44.71 20.97 2.0268 1 2 0 2 44.77 4.39 2.0243 -3 1 0 2 44.97 14.27 2.0156 0 -1 2 2 45.68 21.70 1.9860 2 -2 1 2 45.78 27.21 1.9819 0 2 1 2 46.33 4.56 1.9598 -3 1 1 2 46.52 2.53 1.9523 -1 -1 2 2 47.90 4.07 1.8990 -1 1 2 2 47.96 3.54 1.8969 3 0 0 2 47.97 1.81 1.8963 -3 0 1 2 48.36 5.21 1.8823 -2 0 2 2 49.20 2.34 1.8519 -3 2 0 2 49.21 1.18 1.8516 1 -1 2 2 50.45 7.13 1.8091 -2 1 2 2 50.68 3.85 1.8014 1 0 2 2 50.91 1.06 1.7938 0 1 2 2 51.94 4.88 1.7605 -1 3 0 2 52.06 5.15 1.7566 -3 2 1 2 52.49 7.09 1.7432 2 1 1 2 53.46 11.79 1.7141 -2 -1 2 2 53.49 5.17 1.7132 -2 3 0 2 53.98 2.75 1.6986 3 -1 1 2 56.51 2.18 1.6286 -1 -2 2 2 56.52 1.12 1.6282 -3 -1 1 2 56.53 1.56 1.6280 0 -3 1 2 56.58 4.12 1.6266 3 -2 1 2 57.22 12.36 1.6100 2 2 0 2 58.85 1.36 1.5693 1 1 2 2 58.91 1.16 1.5677 -1 2 2 2 59.22 4.87 1.5602 -1 3 1 2 59.99 3.54 1.5421 -3 3 0 2 60.88 1.11 1.5216 -4 1 1 2 61.15 9.72 1.5156 -4 1 0 2 61.44 6.88 1.5092 2 -2 2 2 61.54 2.82 1.5070 2 0 2 2 62.90 3.90 1.4776 -4 2 0 2 63.45 4.16 1.4661 0 2 2 2 64.15 3.98 1.4517 -4 0 1 2 64.56 2.52 1.4436 -2 -2 2 2 64.57 2.42 1.4432 -3 -1 2 2 65.38 2.54 1.4275 3 -3 1 2 66.29 5.85 1.4100 1 -3 2 2 67.82 1.84 1.3819 -1 -1 3 2 69.55 12.36 1.3516 -4 1 2 2 70.30 1.42 1.3390 -3 -2 1 2 71.05 1.58 1.3268 3 -1 2 2 71.41 3.59 1.3209 -1 -3 2 2 71.61 3.35 1.3177 -2 4 0 2 71.86 6.04 1.3137 -2 1 3 2 72.04 2.27 1.3109 -2 -1 3 2 72.10 1.28 1.3100 -1 4 0 2 72.29 1.07 1.3070 1 2 2 2 72.61 1.22 1.3020 3 2 0 2 72.69 4.46 1.3008 -4 3 1 2 72.80 1.27 1.2992 1 -1 3 2 73.08 3.59 1.2949 -2 3 2 2 73.14 3.31 1.2939 1 -4 1 2 73.22 5.19 1.2926 -4 -1 1 2 73.30 2.01 1.2915 1 3 1 2 73.39 3.04 1.2901 0 -2 3 2 74.90 1.86 1.2678 -1 -2 3 2 75.04 2.50 1.2658 0 1 3 2 75.52 2.64 1.2590 -3 4 0 2 75.63 2.65 1.2573 4 0 1 2 75.75 2.00 1.2557 3 0 2 2 75.75 1.15 1.2557 4 1 0 2 75.81 1.69 1.2548 -3 0 3 2 75.93 3.27 1.2532 -3 3 2 2 76.09 1.45 1.2509 2 3 0 2 76.24 1.91 1.2488 1 -2 3 2 76.58 1.40 1.2441 0 -4 1 2 76.95 2.50 1.2391 0 4 0 2 77.00 1.68 1.2384 4 -3 1 2 78.89 1.87 1.2134 -5 2 1 2 78.94 1.08 1.2128 3 -3 2 2 79.53 1.10 1.2053 -5 1 0 2 80.35 1.40 1.1950 -2 2 3 2 80.39 2.27 1.1945 -2 -3 2 2 82.45 1.04 1.1698 1 -4 2 2 83.03 1.30 1.1631 1 1 3 2 83.15 1.09 1.1617 3 2 1 2 83.32 1.68 1.1598 2 -2 3 2 84.23 3.18 1.1496 -1 -4 1 2 84.95 5.21 1.1416 2 2 2 2 85.51 1.15 1.1356 0 4 1 2 85.62 2.50 1.1344 2 0 3 2 86.43 2.33 1.1259 4 1 1 2 86.45 2.59 1.1257 4 -2 2 2 86.83 1.63 1.1217 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.