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Calcite
Diffraction data computed using the structure from the paper listed below,
along with the cell parameters refined from the powder pattern of R050048
Graf D L
American Mineralogist 46 (1961) 1283-1316
Crystallographic tables for the rhombohedral carbonates
CELL PARAMETERS: 4.9793 4.9793 17.0244 90.000 90.000 120.000
SPACE GROUP: R-3c
ATOM X Y Z OCCUPANCY ISO(B)
Ca 0.00000 0.00000 0.00000 1.000 1.300
C 0.00000 0.00000 0.25000 1.000 0.300
O 0.25780 0.00000 0.25000 1.000 1.000
X-RAY WAVELENGTH: 1.541838
BOUNDS ON TWO THETA: 5.0 90.0
LIMITS IMPOSED ON THE INDICES ARE: +/- 3 +/- 3 +/- 15
MAX. ABS. INTENSITY / VOLUME**2: 26.67347400
The INTENSITY cut off value is 1.00
2-THETA INTENSITY D-SPACING H K L
23.12 8.11 3.8468 0 1 2
29.49 100.00 3.0292 1 0 4
31.53 2.42 2.8374 0 0 6
36.08 13.71 2.4897 1 1 0
39.53 20.12 2.2799 1 1 3
43.29 14.24 2.0901 2 0 2
47.26 6.15 1.9234 0 2 4
47.65 19.63 1.9083 0 1 8
48.65 19.98 1.8714 1 1 6
56.74 3.72 1.6224 2 1 1
57.58 9.16 1.6008 1 2 2
60.86 5.27 1.5221 2 1 4
61.19 2.40 1.5146 2 0 8
61.57 3.17 1.5062 1 1 9
63.26 2.28 1.4701 1 2 5
64.87 6.82 1.4374 3 0 0
65.83 3.89 1.4187 0 0 12
69.42 1.50 1.3539 2 1 7
70.48 2.12 1.3361 0 2 10
73.14 2.69 1.2939 1 2 8
77.43 1.92 1.2326 1 1 12
81.81 2.23 1.1773 2 1 10
84.07 1.57 1.1514 1 3 4
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.
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