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 = 7.18 GPa _database_code_amcsd 0004378 CELL PARAMETERS: 6.0237 5.2476 4.1958 95.292 100.348 108.578 SPACE GROUP: P-1 X-RAY WAVELENGTH: 1.541838 Cell Volume: 122.074 Density (g/cm3): 2.723 MAX. ABS. INTENSITY / VOLUME**2: 5.209131455 RIR: 0.623 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 15.92 4.90 5.5681 1 0 0 2 21.81 4.36 4.0742 0 0 1 2 24.04 10.89 3.7018 -1 0 1 2 28.04 9.33 3.1819 1 1 0 2 29.00 20.75 3.0794 -1 1 1 2 29.91 6.05 2.9878 1 0 1 2 29.96 58.34 2.9821 1 -1 1 2 30.68 64.15 2.9142 0 1 1 2 31.04 9.65 2.8815 -2 1 0 2 31.43 33.35 2.8460 -1 -1 1 2 32.15 76.01 2.7840 2 0 0 2 34.52 28.47 2.5983 -1 2 0 2 34.77 95.62 2.5801 -2 0 1 2 35.65 100.00 2.5185 -2 1 1 2 36.60 14.50 2.4549 0 2 0 2 39.71 76.30 2.2697 0 -2 1 2 39.79 30.12 2.2656 -2 2 0 2 39.90 6.05 2.2597 1 -2 1 2 40.72 2.64 2.2156 2 -1 1 2 42.45 1.55 2.1293 2 1 0 2 42.49 5.89 2.1277 -1 2 1 2 42.97 18.09 2.1047 -2 -1 1 2 43.23 44.77 2.0928 2 0 1 2 43.81 3.19 2.0664 -1 0 2 2 44.47 45.08 2.0371 0 0 2 2 45.16 14.88 2.0078 -2 2 1 2 45.18 21.55 2.0070 1 2 0 2 45.38 17.44 1.9984 0 -1 2 2 45.98 4.47 1.9738 -3 1 0 2 46.13 30.70 1.9679 0 2 1 2 46.49 25.58 1.9534 2 -2 1 2 47.10 3.57 1.9293 -1 -1 2 2 47.63 5.33 1.9091 -3 1 1 2 48.40 4.25 1.8808 -1 1 2 2 49.08 3.47 1.8560 3 0 0 2 49.23 4.92 1.8509 -2 0 2 2 49.24 1.39 1.8507 -3 0 1 2 50.49 1.73 1.8077 -3 2 0 2 51.04 3.85 1.7895 1 0 2 2 51.31 9.09 1.7807 -2 1 2 2 52.62 4.24 1.7395 -1 3 0 2 53.08 7.64 1.7255 2 1 1 2 53.41 4.78 1.7156 -3 2 1 2 53.66 1.64 1.7080 0 -2 2 2 54.39 11.44 1.6869 -2 -1 2 2 54.45 5.68 1.6851 -2 3 0 2 55.06 3.28 1.6679 3 -1 1 2 57.20 1.87 1.6106 0 -3 1 2 57.24 2.23 1.6094 -1 -2 2 2 57.78 3.63 1.5956 3 -2 1 2 57.97 13.67 1.5910 2 2 0 2 58.91 1.04 1.5677 3 1 0 2 59.23 1.61 1.5601 1 1 2 2 59.49 1.09 1.5539 -1 2 2 2 59.89 5.39 1.5443 -1 3 1 2 61.38 3.83 1.5104 -3 3 0 2 62.14 3.44 1.4939 2 0 2 2 62.27 7.21 1.4911 2 -2 2 2 62.85 9.84 1.4786 -4 1 0 2 63.89 4.18 1.4571 0 2 2 2 64.70 4.15 1.4407 -4 2 0 2 65.61 2.99 1.4230 -2 -2 2 2 65.93 4.00 1.4167 -4 0 1 2 65.97 2.63 1.4161 -3 -1 2 2 66.74 2.22 1.4015 3 -3 1 2 67.13 5.40 1.3943 1 -3 2 2 68.60 1.55 1.3680 -1 -1 3 2 71.49 12.50 1.3196 -4 1 2 2 71.62 1.62 1.3176 -3 -2 1 2 72.10 1.36 1.3100 3 -1 2 2 72.37 3.24 1.3058 -1 -3 2 2 72.79 1.17 1.2993 1 2 2 2 72.80 3.99 1.2992 -2 4 0 2 72.88 5.93 1.2980 -2 1 3 2 73.04 1.56 1.2955 -1 4 0 2 73.16 3.26 1.2936 -2 -1 3 2 73.43 1.32 1.2895 1 -1 3 2 73.79 1.03 1.2841 3 2 0 2 73.94 2.02 1.2819 1 3 1 2 74.13 3.74 1.2791 -2 3 2 2 74.15 3.45 1.2788 1 -4 1 2 74.18 3.66 1.2783 0 -2 3 2 74.70 4.69 1.2708 -4 3 1 2 75.02 5.27 1.2661 -4 -1 1 2 75.35 1.09 1.2613 -1 3 2 2 75.58 2.96 1.2581 0 1 3 2 75.86 1.54 1.2542 -1 -2 3 2 76.75 2.05 1.2419 3 0 2 2 77.04 1.78 1.2379 2 3 0 2 77.05 1.94 1.2377 1 -2 3 2 77.11 2.65 1.2369 -3 4 0 2 77.17 2.77 1.2362 4 0 1 2 77.33 1.76 1.2339 -3 0 3 2 77.39 1.36 1.2331 4 1 0 2 77.44 3.71 1.2325 -3 3 2 2 77.55 2.02 1.2310 0 -4 1 2 77.81 2.71 1.2275 0 4 0 2 78.90 1.93 1.2133 4 -3 1 2 80.35 1.22 1.1950 3 -3 2 2 81.44 1.57 1.1818 -2 2 3 2 81.48 1.73 1.1813 -5 2 1 2 81.66 3.12 1.1791 -2 -3 2 2 81.90 1.33 1.1763 -5 1 0 2 83.61 1.19 1.1565 1 1 3 2 83.61 1.17 1.1565 1 -4 2 2 84.27 1.13 1.1491 3 2 1 2 84.32 2.36 1.1486 2 -2 3 2 85.23 1.07 1.1386 0 -3 3 2 85.32 3.33 1.1376 -1 -4 1 2 85.70 5.74 1.1336 2 2 2 2 86.05 1.01 1.1299 2 -4 2 2 86.37 1.38 1.1265 0 4 1 2 86.39 2.77 1.1263 2 0 3 2 87.48 1.94 1.1151 0 2 3 2 88.01 2.50 1.1097 4 1 1 2 88.20 3.09 1.1078 4 -2 2 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.