Monticellite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R040115 Sharp Z D, Hazen R M, Finger L W American Mineralogist 72 (1987) 748-755 High-pressure crystal chemistry of monticellite, CaMgSiO4 Sample: Pressure = .001 kbar Note: O1x changed to reproduce its bond lengths CELL PARAMETERS: 4.8295 11.1083 6.3872 90.000 90.000 90.000 SPACE GROUP: Pbnm ATOM X Y Z OCCUPANCY ISO(B) Mg 0.00000 0.00000 0.00000 1.000 1.040 Ca 0.97740 0.27710 0.25000 1.000 1.010 Si 0.41110 0.08230 0.25000 1.000 0.960 O 0.73740 0.07730 0.25000 1.000 1.170 O 0.25230 0.44940 0.25000 1.000 1.040 O 0.27280 0.14700 0.04670 1.000 1.140 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 4 +/- 10 +/- 5 MAX. ABS. INTENSITY / VOLUME**2: 10.22424107 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 15.96 10.99 5.5542 0 2 0 20.05 2.80 4.4290 1 1 0 21.20 28.34 4.1912 0 2 1 23.09 14.00 3.8523 1 0 1 24.42 17.64 3.6444 1 2 0 24.46 45.79 3.6396 1 1 1 27.94 28.57 3.1936 0 0 2 28.19 9.44 3.1654 1 2 1 30.42 42.43 2.9385 1 3 0 32.23 1.58 2.7771 0 4 0 32.34 5.64 2.7686 0 2 2 33.57 100.00 2.6695 1 3 1 34.63 63.49 2.5904 1 1 2 35.24 23.41 2.5468 0 4 1 37.24 1.02 2.4148 2 0 0 37.35 13.43 2.4074 1 4 0 37.44 21.11 2.4019 1 2 2 38.14 8.06 2.3596 2 1 0 40.02 1.23 2.2527 1 4 1 40.74 2.56 2.2145 2 2 0 40.77 5.16 2.2134 2 1 1 41.77 1.18 2.1624 1 3 2 43.17 1.15 2.0956 0 4 2 43.24 2.39 2.0923 2 2 1 44.81 1.42 2.0226 2 3 0 44.91 1.44 2.0183 1 5 0 47.19 1.82 1.9261 2 0 2 47.23 1.83 1.9245 1 5 1 47.38 7.99 1.9189 1 1 3 47.93 2.55 1.8978 2 1 2 49.59 3.93 1.8384 1 2 3 50.06 20.41 1.8222 2 4 0 50.13 49.32 1.8198 2 2 2 51.39 8.22 1.7782 0 6 1 52.20 10.26 1.7523 2 4 1 52.97 2.73 1.7287 1 6 0 53.12 20.88 1.7241 1 3 3 53.72 6.92 1.7062 1 5 2 54.29 10.37 1.6896 0 4 3 57.54 27.04 1.6017 0 6 2 57.74 19.41 1.5968 0 0 4 57.88 2.13 1.5932 3 1 0 58.25 3.59 1.5839 2 5 1 58.30 1.60 1.5827 2 4 2 59.81 1.26 1.5462 3 2 0 59.83 6.76 1.5458 3 1 1 61.51 11.62 1.5076 1 7 0 61.73 2.85 1.5028 3 2 1 62.96 1.78 1.4763 3 3 0 63.97 2.10 1.4553 2 5 2 64.82 1.67 1.4384 3 3 1 65.47 2.92 1.4256 3 1 2 66.66 5.44 1.4030 1 3 4 66.98 1.07 1.3971 0 6 3 67.22 3.33 1.3927 3 4 0 67.28 11.32 1.3917 3 2 2 67.68 1.68 1.3844 2 4 3 67.68 1.37 1.3843 0 4 4 68.87 3.17 1.3633 1 7 2 69.02 1.97 1.3608 3 4 1 70.56 1.59 1.3348 2 6 2 70.73 1.88 1.3319 2 0 4 71.32 1.32 1.3225 2 1 4 72.96 1.58 1.2967 2 5 3 74.25 1.09 1.2773 3 5 1 74.30 1.46 1.2766 3 4 2 74.37 1.84 1.2756 3 1 3 74.52 3.31 1.2734 0 8 2 76.52 1.16 1.2449 0 2 5 77.53 1.89 1.2313 1 8 2 78.78 1.38 1.2148 3 6 0 78.91 1.11 1.2132 3 3 3 79.21 1.73 1.2093 2 6 3 79.36 2.44 1.2074 4 0 0 79.40 4.44 1.2069 3 5 2 79.87 4.40 1.2009 2 4 4 80.48 1.46 1.1934 3 6 1 81.34 1.57 1.1829 2 8 1 82.30 4.79 1.1715 1 3 5 82.82 2.88 1.1655 3 4 3 86.02 2.15 1.1301 3 7 0 86.65 1.93 1.1236 4 1 2 87.01 4.27 1.1199 1 9 2 87.80 1.26 1.1117 3 5 3 87.90 1.61 1.1108 3 2 4 88.31 2.15 1.1067 4 2 2 89.38 6.85 1.0962 1 7 4 89.57 2.82 1.0944 0 10 1 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.