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 = 2.50 GPa _database_code_amcsd 0004370 CELL PARAMETERS: 14.4190 5.5011 3.6093 90.000 101.731 90.000 SPACE GROUP: P2_1/a X-RAY WAVELENGTH: 1.541838 Cell Volume: 280.311 Density (g/cm3): 2.372 MAX. ABS. INTENSITY / VOLUME**2: 6.131091702 RIR: 0.842 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 12.54 14.59 7.0589 2 0 0 2 17.30 1.47 5.1257 1 1 0 4 24.90 27.89 3.5760 3 1 0 4 25.20 1.46 3.5339 0 0 1 2 25.23 66.38 3.5295 4 0 0 2 29.63 12.03 3.0153 -1 1 1 4 30.06 2.91 2.9733 0 1 1 4 30.08 1.09 2.9706 4 1 0 4 30.50 2.92 2.9305 2 0 1 2 30.56 3.70 2.9250 -2 1 1 4 31.80 79.86 2.8140 1 1 1 4 31.99 100.00 2.7978 -4 0 1 2 32.55 18.13 2.7506 0 2 0 2 32.76 88.96 2.7336 -3 1 1 4 33.18 15.03 2.6998 1 2 0 4 35.01 48.51 2.5629 2 2 0 4 35.74 5.27 2.5120 5 1 0 4 36.01 2.42 2.4938 -4 1 1 4 37.89 2.57 2.3747 3 2 0 4 38.25 2.02 2.3530 6 0 0 2 39.59 51.13 2.2765 4 0 1 2 40.10 29.72 2.2485 -5 1 1 4 41.29 2.16 2.1868 -1 2 1 4 41.63 7.37 2.1695 4 2 0 4 41.75 1.61 2.1634 6 1 0 4 41.99 37.95 2.1516 -2 2 1 4 42.94 7.12 2.1062 1 2 1 4 43.69 4.31 2.0719 -3 2 1 4 45.21 29.72 2.0055 2 2 1 4 46.07 6.15 1.9702 5 2 0 4 46.29 1.32 1.9614 -4 2 1 4 48.05 14.32 1.8936 7 1 0 4 48.09 4.74 1.8922 5 1 1 4 48.32 3.81 1.8836 3 2 1 4 50.17 5.44 1.8184 1 3 0 4 50.64 1.79 1.8026 -2 0 2 2 51.08 27.52 1.7880 6 2 0 4 51.49 1.90 1.7748 2 3 0 4 51.74 13.06 1.7670 0 0 2 2 51.81 4.98 1.7647 8 0 0 2 52.15 1.75 1.7538 4 2 1 4 53.03 3.76 1.7268 -4 0 2 2 53.08 9.09 1.7252 -8 0 1 2 53.60 8.14 1.7098 -1 1 2 4 53.64 1.99 1.7086 3 3 0 4 54.23 12.15 1.6913 -3 1 2 4 56.31 1.22 1.6337 1 1 2 4 56.59 2.07 1.6265 7 2 0 4 57.61 3.65 1.6000 1 3 1 4 58.61 1.44 1.5750 -6 0 2 2 59.46 3.14 1.5545 2 3 1 4 60.35 3.51 1.5337 -4 3 1 4 61.47 7.33 1.5085 9 1 0 4 61.65 1.66 1.5045 6 2 1 4 61.99 1.20 1.4971 -9 1 1 4 62.06 2.26 1.4956 3 3 1 4 62.08 1.53 1.4950 3 1 2 4 63.21 6.74 1.4710 -5 3 1 4 63.49 1.10 1.4653 4 0 2 2 63.54 4.43 1.4643 8 0 1 2 63.67 1.22 1.4615 -8 2 1 4 64.95 11.36 1.4358 -7 1 2 4 66.45 5.66 1.4070 2 2 2 4 66.75 2.36 1.4014 -6 3 1 4 68.19 2.35 1.3753 0 4 0 2 68.56 5.30 1.3688 1 4 0 4 68.67 1.84 1.3668 -6 2 2 4 69.28 3.08 1.3562 5 3 1 4 70.49 2.57 1.3360 5 1 2 4 73.70 3.28 1.2855 -2 3 2 4 73.79 3.59 1.2842 -1 3 2 4 73.83 1.07 1.2835 6 3 1 4 74.26 2.75 1.2772 -9 1 2 4 74.32 2.21 1.2762 -3 3 2 4 75.42 1.40 1.2604 -3 4 1 4 75.49 3.55 1.2593 -11 1 1 4 75.63 1.74 1.2574 -10 2 1 4 76.38 1.37 1.2469 -8 2 2 4 77.15 1.31 1.2364 5 4 0 4 77.31 1.40 1.2342 -4 4 1 4 77.51 1.05 1.2315 5 2 2 4 78.83 1.50 1.2141 3 4 1 4 79.88 1.06 1.2008 -5 4 1 4 80.59 2.20 1.1920 9 3 0 4 81.06 1.52 1.1863 -9 3 1 4 81.82 1.20 1.1772 4 4 1 4 81.88 1.09 1.1765 12 0 0 2 82.09 1.83 1.1740 -3 1 3 4 82.46 5.91 1.1697 6 2 2 4 84.08 1.55 1.1512 -6 0 3 2 85.26 1.47 1.1383 8 0 2 2 85.48 1.27 1.1359 5 4 1 4 86.04 2.65 1.1300 1 1 3 4 86.88 4.84 1.1212 10 2 1 4 87.76 1.04 1.1122 -8 3 2 4 87.86 1.26 1.1112 11 1 1 4 88.82 2.12 1.1016 -2 2 3 4 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.