Newberyite Abbona F, Boistelle R, Haser R Acta Crystallographica B35 (1979) 2514-2518 Hydrogen bonding in MgHPO4*3H2O (newberyite) _database_code_amcsd 0009693 CELL PARAMETERS: 10.2030 10.6780 10.0150 90.000 90.000 90.000 SPACE GROUP: Pbca X-RAY WAVELENGTH: 1.541838 Cell Volume: 1091.111 Density (g/cm3): 2.122 MAX. ABS. INTENSITY / VOLUME**2: 3.375954290 RIR: 0.518 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 14.92 91.19 5.9395 1 1 1 8 16.60 53.56 5.3390 0 2 0 2 17.38 5.66 5.1015 2 0 0 2 18.84 89.14 4.7113 0 2 1 4 19.28 23.05 4.6031 2 1 0 4 19.75 33.94 4.4953 1 0 2 4 21.45 32.18 4.1431 1 1 2 8 24.13 10.65 3.6884 2 2 0 4 24.37 15.70 3.6524 0 2 2 4 24.92 12.03 3.5736 2 0 2 4 25.74 100.00 3.4611 2 2 1 8 25.91 15.76 3.4387 1 2 2 8 26.30 2.30 3.3889 2 1 2 8 28.00 15.99 3.1861 1 3 1 8 28.96 83.10 3.0832 3 1 1 8 29.37 85.55 3.0414 1 1 3 8 30.09 3.81 2.9698 2 2 2 8 31.61 1.69 2.8306 0 2 3 4 31.81 23.35 2.8134 3 0 2 4 31.93 4.53 2.8025 2 3 1 8 32.07 32.35 2.7905 1 3 2 8 32.92 42.51 2.7206 3 1 2 8 33.15 11.34 2.7025 2 1 3 8 33.57 4.98 2.6695 0 4 0 2 34.78 54.98 2.5794 0 4 1 4 35.18 3.73 2.5508 4 0 0 2 35.60 16.20 2.5219 2 3 2 8 35.91 8.03 2.5008 1 4 1 8 36.21 4.47 2.4809 4 1 0 4 36.97 11.27 2.4316 1 0 4 4 37.34 15.40 2.4082 4 1 1 8 37.67 16.65 2.3880 3 3 1 8 37.95 14.68 2.3709 1 1 4 8 38.04 8.76 2.3652 2 4 0 4 39.14 2.91 2.3016 4 2 0 4 39.25 2.67 2.2953 1 4 2 8 39.65 4.35 2.2729 4 0 2 4 40.20 1.10 2.2431 4 2 1 8 40.58 2.02 2.2231 4 1 2 8 40.78 3.75 2.2129 1 2 4 8 40.89 5.83 2.2072 3 3 2 8 41.04 8.29 2.1994 2 1 4 8 41.08 6.60 2.1975 2 3 3 8 41.51 10.44 2.1756 3 2 3 8 42.26 7.44 2.1387 2 4 2 8 43.26 11.71 2.0913 4 2 2 8 43.70 9.64 2.0716 2 2 4 8 44.06 5.16 2.0552 3 4 1 8 44.35 16.18 2.0427 1 4 3 8 44.63 2.53 2.0303 4 3 1 8 45.80 5.26 1.9813 3 1 4 8 45.83 2.38 1.9798 3 3 3 8 46.08 3.09 1.9700 2 5 0 4 46.19 1.53 1.9654 5 1 1 8 46.92 2.02 1.9365 3 4 2 8 47.01 3.71 1.9330 1 1 5 8 47.01 2.01 1.9329 2 5 1 8 47.11 20.24 1.9290 1 5 2 8 47.86 1.11 1.9004 2 3 4 8 48.01 4.28 1.8949 4 2 3 8 48.25 11.85 1.8863 3 2 4 8 48.54 3.17 1.8754 0 2 5 4 48.62 10.59 1.8725 5 2 1 8 48.95 1.02 1.8608 5 1 2 8 50.79 15.96 1.7976 1 4 4 8 51.12 6.14 1.7868 4 0 4 4 51.59 1.10 1.7717 1 5 3 8 51.88 6.00 1.7623 4 1 4 8 51.95 5.11 1.7602 2 2 5 8 52.14 11.10 1.7544 3 3 4 8 52.91 2.13 1.7306 4 4 2 8 53.28 5.67 1.7194 2 4 4 8 53.31 4.14 1.7184 5 1 3 8 53.80 1.50 1.7038 3 1 5 8 53.92 2.59 1.7005 6 0 0 2 54.05 1.44 1.6966 2 5 3 8 54.62 13.40 1.6804 2 6 0 4 54.65 6.52 1.6793 6 1 0 4 55.01 1.68 1.6692 0 0 6 2 55.02 8.96 1.6691 5 3 2 8 55.45 4.92 1.6572 2 6 1 8 55.48 3.75 1.6562 6 1 1 8 55.54 4.59 1.6547 1 6 2 8 56.17 10.14 1.6375 4 5 0 4 56.99 2.19 1.6160 4 5 1 8 57.21 1.48 1.6102 6 0 2 4 57.43 3.30 1.6046 1 5 4 8 57.63 6.05 1.5995 6 2 1 8 57.73 3.24 1.5969 4 3 4 8 57.88 6.18 1.5931 0 2 6 4 58.15 7.92 1.5864 2 0 6 4 58.34 2.88 1.5818 5 0 4 4 58.85 1.71 1.5692 2 1 6 8 59.04 8.28 1.5647 5 1 4 8 59.06 1.24 1.5640 5 3 3 8 59.38 2.27 1.5564 4 5 2 8 59.73 1.47 1.5482 2 5 4 8 60.32 1.53 1.5344 6 3 0 4 60.92 1.87 1.5207 2 2 6 8 61.67 2.06 1.5040 3 6 2 8 61.81 1.55 1.5009 2 6 3 8 62.23 7.09 1.4918 1 7 1 8 63.40 1.87 1.4671 6 3 2 8 63.45 1.38 1.4661 3 5 4 8 63.67 2.10 1.4615 2 7 0 4 64.29 1.59 1.4490 2 3 6 8 64.52 3.43 1.4443 4 6 1 8 64.71 1.19 1.4406 4 3 5 8 65.03 1.19 1.4342 6 4 0 4 66.01 8.00 1.4153 0 4 6 4 66.01 6.43 1.4152 5 5 2 8 66.46 2.62 1.4067 6 0 4 4 66.58 2.75 1.4045 1 1 7 8 66.66 1.20 1.4030 2 7 2 8 66.85 1.77 1.3995 7 0 2 4 67.00 1.63 1.3967 4 0 6 4 67.11 1.27 1.3947 6 1 4 8 67.50 7.15 1.3876 7 1 2 8 67.65 1.85 1.3849 4 1 6 8 67.87 1.44 1.3810 3 3 6 8 67.88 3.77 1.3808 5 2 5 8 68.22 3.51 1.3748 1 7 3 8 69.04 1.14 1.3603 6 2 4 8 69.25 1.52 1.3567 4 4 5 8 70.18 1.72 1.3410 3 7 2 8 70.61 1.39 1.3339 2 2 7 8 70.83 5.10 1.3304 0 6 5 4 70.89 1.54 1.3294 5 6 1 8 71.13 4.36 1.3255 7 1 3 8 71.61 2.48 1.3178 6 4 3 8 71.70 5.18 1.3164 1 3 7 8 72.15 2.77 1.3092 4 7 0 4 73.03 2.00 1.2956 5 6 2 8 73.57 2.40 1.2873 2 6 5 8 73.75 1.55 1.2847 2 3 7 8 73.75 1.76 1.2847 3 7 3 8 74.10 1.38 1.2795 1 8 2 8 74.82 1.47 1.2690 7 4 1 8 74.98 1.73 1.2666 4 7 2 8 75.46 4.45 1.2597 6 2 5 8 75.47 1.03 1.2597 7 0 4 4 76.11 4.40 1.2506 7 3 3 8 76.13 1.05 1.2504 2 8 2 8 76.70 1.12 1.2426 1 0 8 4 77.06 1.14 1.2375 4 4 6 8 77.18 1.32 1.2359 8 0 2 4 77.31 4.34 1.2342 1 1 8 8 77.60 1.78 1.2303 1 8 3 8 78.36 2.56 1.2203 6 6 1 8 78.58 1.91 1.2175 0 6 6 4 78.70 1.08 1.2158 2 0 8 4 79.31 1.11 1.2080 2 1 8 8 79.54 1.07 1.2051 1 7 5 8 79.90 1.54 1.2006 8 3 0 4 81.37 2.20 1.1826 4 8 0 4 81.77 2.27 1.1778 0 8 4 4 82.43 2.15 1.1701 1 8 4 8 84.12 2.75 1.1508 8 4 0 4 84.43 1.26 1.1474 5 7 3 8 84.71 1.01 1.1442 5 2 7 8 86.07 1.05 1.1296 6 3 6 8 89.19 1.01 1.0980 5 7 4 8 89.69 1.35 1.0932 3 9 2 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.