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 = 2.10 GPa _database_code_amcsd 0004369 CELL PARAMETERS: 14.5450 5.5216 3.6211 90.000 102.132 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 284.321 Density (g/cm3): 2.338 MAX. ABS. INTENSITY / VOLUME**2: 6.562432567 RIR: 0.914 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.45 21.73 7.1101 2 0 0 2 17.23 3.94 5.1472 1 1 0 4 24.75 24.75 3.5966 3 1 0 4 25.05 57.01 3.5550 4 0 0 2 29.52 11.92 3.0264 -1 1 1 4 29.89 1.11 2.9891 4 1 0 4 29.98 2.49 2.9803 0 1 1 4 30.40 1.76 2.9403 -2 1 1 4 30.48 1.45 2.9327 2 0 1 2 31.70 100.00 2.8226 -4 0 1 2 31.75 79.90 2.8185 1 1 1 4 32.43 18.18 2.7608 0 2 0 2 32.54 78.88 2.7519 -3 1 1 4 33.05 12.48 2.7102 1 2 0 4 34.86 48.47 2.5736 2 2 0 4 35.51 9.96 2.5284 5 1 0 4 35.73 2.58 2.5133 -4 1 1 4 37.71 2.14 2.3856 3 2 0 4 37.96 2.35 2.3700 6 0 0 2 38.42 1.19 2.3431 3 1 1 4 39.52 46.93 2.2803 4 0 1 2 39.75 26.44 2.2676 -5 1 1 4 41.13 1.65 2.1948 -1 2 1 4 41.41 4.82 2.1805 4 2 0 4 41.79 35.11 2.1613 -2 2 1 4 42.83 4.61 2.1116 1 2 1 4 43.44 3.39 2.0831 -3 2 1 4 45.10 25.15 2.0102 2 2 1 4 45.81 4.53 1.9810 5 2 0 4 45.98 2.25 1.9737 -4 2 1 4 47.70 8.80 1.9065 7 1 0 4 47.96 2.34 1.8967 5 1 1 4 48.20 3.27 1.8880 3 2 1 4 49.97 5.17 1.8253 1 3 0 4 50.44 1.69 1.8091 -2 0 2 2 50.77 28.02 1.7983 6 2 0 4 51.27 1.46 1.7818 2 3 0 4 51.41 6.88 1.7775 8 0 0 2 51.64 11.01 1.7701 0 0 2 2 52.01 1.99 1.7582 4 2 1 4 52.53 9.22 1.7421 -8 0 1 2 52.70 3.80 1.7369 -4 0 2 2 53.40 1.72 1.7157 3 3 0 4 53.44 7.38 1.7145 -1 1 2 4 53.96 12.00 1.6992 -3 1 2 4 56.22 2.26 1.6362 7 2 0 4 56.23 1.70 1.6361 1 1 2 4 57.42 3.49 1.6048 1 3 1 4 58.12 1.14 1.5871 -6 0 2 2 59.27 3.11 1.5590 2 3 1 4 59.42 1.16 1.5554 7 1 1 4 60.00 2.37 1.5417 -4 3 1 4 61.00 6.73 1.5190 9 1 0 4 61.44 2.34 1.5091 6 2 1 4 61.86 3.32 1.4998 3 3 1 4 62.02 1.13 1.4964 3 1 2 4 62.81 6.91 1.4795 -5 3 1 4 63.28 3.66 1.4695 8 0 1 2 64.37 10.44 1.4473 -7 1 2 4 66.28 2.17 1.4101 -6 3 1 4 66.33 5.44 1.4092 2 2 2 4 67.90 2.49 1.3804 0 4 0 2 68.15 2.11 1.3760 -6 2 2 4 68.26 4.36 1.3739 1 4 0 4 69.04 2.25 1.3604 5 3 1 4 70.40 3.48 1.3374 5 1 2 4 73.38 2.83 1.2902 -2 3 2 4 73.49 3.46 1.2886 -9 1 2 4 73.52 3.86 1.2882 -1 3 2 4 73.95 2.23 1.2817 -3 3 2 4 74.69 3.41 1.2709 -11 1 1 4 74.89 2.75 1.2679 -10 2 1 4 75.03 1.27 1.2659 -3 4 1 4 76.75 1.15 1.2419 5 4 0 4 76.88 1.56 1.2401 -4 4 1 4 78.54 1.07 1.2179 3 4 1 4 79.39 1.01 1.2070 -5 4 1 4 80.04 2.15 1.1989 9 3 0 4 80.36 1.17 1.1949 -9 3 1 4 81.17 1.39 1.1850 12 0 0 2 81.51 1.30 1.1809 4 4 1 4 81.73 1.72 1.1783 -3 1 3 4 82.30 4.61 1.1716 6 2 2 4 83.48 1.25 1.1579 -6 0 3 2 85.09 1.39 1.1402 8 0 2 2 85.14 1.19 1.1396 5 4 1 4 85.88 2.47 1.1316 1 1 3 4 86.44 5.27 1.1258 10 2 1 4 88.48 1.95 1.1050 -2 2 3 4 89.52 1.40 1.0949 -8 0 3 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.