Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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SANROMANITE
1
Na(2)CaPb(3)[CO(3)](5)
Hexagonal P 6(3)mc Z = 2
P6(3)mc
17 .6 .10
Ref.Str.:
Schluter J., Malcherek T., Pohl D. (2007)
* Neues Jb. Mineral., Abh. 183, 117-121
R: from Santa Rosa mine, near Iquique, Chile.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.5702 alpha = 90.0
b = 10.5702 beta = 90.0
c = 6.6509 gamma = 120.0
Unit cell volume (cub. angs.) = 643.54
Molar volume ( cub.cm/mol.) = 193.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5232 0.4768 0.3199 0.0 Na = 0.67, Ca = 0.33
2 0.8432 0.1568 0.0 0.0 Pb = 1.00
3 0.7944 0.2056 0.5496 0.0 C = 1.00
4 0.3333 0.6667 0.495 0.0 C = 1.00
5 0.0 0.0 0.846 0.0 C = 1.00
6 0.3848 0.0868 0.6406 0.0 O = 1.00
7 0.9304 0.0696 0.3502 0.0 O = 1.00
8 0.4033 0.5967 0.5071 0.0 O = 1.00
9 0.7722 0.2278 0.3734 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5232 0.4768 0.3199
2 2 0.8432 0.1568 0.0
3 3 0.7944 0.2056 0.5496
4 4 0.3333 0.6667 0.495
5 5 0.0 0.0 0.846
6 6 0.3848 0.0868 0.6406
7 7 0.9304 0.0696 0.3502
8 8 0.4033 0.5967 0.5071
9 9 0.7722 0.2278 0.3734
10 1 0.5232 0.0465 0.3199
11 1 0.9535 0.4768 0.3199
12 2 0.8432 0.6863 0.0
13 2 0.3137 0.1568 0.0
14 3 0.7944 0.5888 0.5496
15 3 0.4112 0.2056 0.5496
16 6 0.9132 0.298 0.6406
17 6 0.702 0.6152 0.6406
18 7 0.9304 0.8608 0.3502
19 7 0.1392 0.0696 0.3502
20 8 0.4033 0.8066 0.5071
21 8 0.1934 0.5967 0.5071
22 9 0.7722 0.5444 0.3734
23 9 0.4556 0.2278 0.3734
24 1 0.4768 0.5232 0.8199
25 2 0.1568 0.8432 0.5
26 3 0.2056 0.7944 0.0496
27 4 0.6667 0.3333 0.995
28 5 0.0 0.0 0.346
29 6 0.6152 0.9132 0.1406
30 7 0.0696 0.9304 0.8502
31 8 0.5967 0.4033 0.0071
32 9 0.2278 0.7722 0.8734
33 1 0.4768 0.9535 0.8199
34 1 0.0465 0.5232 0.8199
35 2 0.1568 0.3137 0.5
36 2 0.6863 0.8432 0.5
37 3 0.2056 0.4112 0.0496
38 3 0.5888 0.7944 0.0496
39 6 0.0868 0.702 0.1406
40 6 0.298 0.3848 0.1406
41 7 0.0696 0.1392 0.8502
42 7 0.8608 0.9304 0.8502
43 8 0.5967 0.1934 0.0071
44 8 0.8066 0.4033 0.0071
45 9 0.2278 0.4556 0.8734
46 9 0.5444 0.7722 0.8734
47 6 0.3848 0.298 0.6406
48 6 0.9132 0.6152 0.6406
49 6 0.702 0.0868 0.6406
50 6 0.6152 0.702 0.1406
51 6 0.0868 0.3848 0.1406
52 6 0.298 0.9132 0.1406
X-ray density (g/cm cub.) = 5.2
MU (1/cm) = 800.247 Mass attenuation coefficient (cm**2/g) = 153.936
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na ,Ca 2.88 8
2.5243 8
2.7379 6
2.3836 9
2.3836 9
2.4773 8
2.392 6
2.7379 6
2.3919 6
2 Pb 3.144 10
2.8241 7
2.8028 9
2.7173 6
2.666 6
2.6836 7
2.6836 7
2.8189 8
2.8189 8
2.7173 6
2.6659 6
3 C 1.872 3
1.2404 9
1.2925 6
1.2924 6
4 C 1.872 3
1.2835 8
1.2834 8
1.2834 8
5 C 1.872 3
1.2746 7
1.2746 7
1.2746 7
6 O 3.264 6
3.1671 7
3.1904 8
2.1964 9
3.2045 7
3.1152 8
2.2324 6
7 O 3.264 7
2.9005 9
3.1671 6
2.2072 7
2.2072 7
3.2045 6
3.1671 6
3.2044 6
8 O 3.264 8
3.1904 6
2.2186 8
2.2186 8
3.1152 6
2.9722 9
2.9722 9
3.1903 6
3.1152 6
9 O 3.264 5
2.9005 7
2.1964 6
2.9723 8
2.9723 8
2.1963 6
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 4.827 9.654 0.055 279.48 6 84.6 2897.8
2 1 0 1 8.231 16.461 0.093 94.65 12 96.2 2536.9
3 1 1 0 8.38 16.761 0.095 91.21 6 133.1 2341.3
4 2 0 0 9.689 19.377 0.109 67.69 6 160.3 2519.4
5 2 0 1 11.788 23.576 0.133 45.04 12 281.6 10351.9
6 2 1 0 12.864 25.727 0.145 37.49 12 41.2 184.2
7 0 0 2 13.393 26.786 0.15 34.43 2 409.0 2780.6
8 1 0 2 14.267 28.534 0.16 30.1 12 80.3 562.2
9 2 1 1 14.534 29.068 0.163 28.94 24 169.7 4830.1
10 3 0 0 14.622 29.244 0.164 28.56 6 156.7 1016.1
11 1 1 2 15.883 31.765 0.178 23.92 12 106.0 778.9
12 3 0 1 16.125 32.251 0.18 23.15 12 140.2 1318.2
13 2 0 2 16.637 33.275 0.186 21.63 12 257.8 4166.8
14 2 2 0 16.947 33.895 0.189 20.78 6 413.0 5136.2
15 3 1 0 17.662 35.323 0.197 18.99 12 67.0 246.9
16 2 1 2 18.74 37.48 0.209 16.67 24 16.9 27.5
17 3 1 1 18.95 37.901 0.211 16.27 24 97.1 889.3
18 4 0 0 19.669 39.338 0.218 14.98 6 163.9 582.8
19 3 0 2 20.036 40.071 0.222 14.38 12 136.3 773.5
20 4 0 1 20.852 41.704 0.231 13.15 12 352.9 4747.4
21 1 0 3 20.946 41.892 0.232 13.02 12 153.6 890.1
22 3 2 0 21.517 43.035 0.238 12.26 12 116.3 480.3
23 2 2 2 21.859 43.717 0.242 11.83 12 332.7 3794.1
24 3 1 2 22.44 44.879 0.248 11.15 24 95.1 585.0
25 3 2 1 22.621 45.242 0.25 10.95 24 64.6 265.1
26 4 1 0 22.681 45.363 0.25 10.89 12 129.0 525.3
27 2 0 3 22.71 45.419 0.251 10.86 12 322.0 3262.4
28 4 1 1 23.742 47.485 0.261 9.82 24 76.8 335.3
29 4 0 2 24.116 48.232 0.265 9.47 12 213.0 1245.1
30 2 1 3 24.372 48.743 0.268 9.25 24 110.4 653.9
31 5 0 0 24.881 49.762 0.273 8.83 6 58.9 44.3
32 3 0 3 25.434 50.868 0.279 8.39 12 122.9 367.6
33 3 2 2 25.709 51.418 0.282 8.19 24 161.7 1241.5
34 5 0 1 25.873 51.746 0.283 8.07 12 233.3 1272.7
35 3 3 0 25.928 51.855 0.284 8.04 6 41.8 20.4
36 4 2 0 26.44 52.88 0.289 7.68 12 99.4 220.0
37 4 1 2 26.733 53.465 0.292 7.49 24 104.7 476.3
38 4 2 1 27.392 54.784 0.299 7.09 24 269.7 2987.8
39 3 1 3 27.469 54.938 0.299 7.05 24 83.4 283.7
40 0 0 4 27.598 55.196 0.301 6.97 2 280.4 264.7
41 5 1 0 27.937 55.875 0.304 6.78 12 7.7 1.2
42 1 0 4 28.089 56.178 0.306 6.7 12 59.7 69.1
43 5 0 2 28.704 57.407 0.312 6.38 12 10.6 2.1
44 5 1 1 28.856 57.712 0.313 6.3 24 99.0 357.6
45 4 0 3 28.93 57.861 0.314 6.26 12 242.3 1065.3
46 1 1 4 29.055 58.11 0.315 6.2 12 87.8 138.4
47 2 0 4 29.53 59.061 0.32 5.98 12 182.6 577.9
48 3 3 2 29.657 59.313 0.321 5.92 12 79.4 108.2
49 4 2 2 30.126 60.252 0.326 5.72 24 160.0 848.8
50 6 0 0 30.323 60.646 0.328 5.64 6 263.6 567.3
51 3 2 3 30.346 60.692 0.328 5.63 24 61.5 123.2
52 4 3 0 30.787 61.573 0.332 5.45 12 87.3 120.4
53 2 1 4 30.929 61.859 0.334 5.39 24 20.5 13.1
54 6 0 1 31.198 62.395 0.336 5.29 12 37.5 21.5
55 4 1 3 31.269 62.537 0.337 5.27 24 65.1 129.2
56 5 1 2 31.509 63.019 0.339 5.18 24 29.9 26.8
57 4 3 1 31.654 63.307 0.341 5.13 24 153.4 699.2
58 5 2 0 31.701 63.403 0.341 5.11 12 130.2 251.1
59 3 0 4 31.842 63.684 0.342 5.06 12 120.2 211.9
60 5 2 1 32.555 65.109 0.349 4.82 24 138.4 535.5
61 5 0 3 33.069 66.138 0.354 4.66 12 101.0 137.9
62 2 2 4 33.185 66.369 0.355 4.63 12 312.2 1307.4
63 6 1 0 33.489 66.979 0.358 4.54 12 138.1 250.8
64 3 1 4 33.626 67.252 0.359 4.5 24 89.8 210.5
65 6 0 2 33.744 67.487 0.361 4.47 12 261.5 885.8
66 4 3 2 34.181 68.363 0.365 4.35 24 48.8 60.0
67 6 1 1 34.32 68.639 0.366 4.31 24 28.4 20.1
68 4 2 3 34.387 68.774 0.367 4.3 24 237.6 1405.8
69 4 0 4 34.934 69.867 0.372 4.16 12 163.7 322.9
70 5 2 2 35.049 70.098 0.373 4.13 24 101.9 248.7
71 4 4 0 35.661 71.321 0.378 3.99 6 316.1 578.0
72 5 1 3 35.682 71.363 0.379 3.99 24 72.6 121.9
73 1 0 5 35.814 71.629 0.38 3.96 12 97.1 108.1
74 5 3 0 36.088 72.176 0.382 3.9 12 50.0 28.3
75 7 0 0 36.088 72.176 0.382 3.9 6 160.8 146.1
76 3 2 4 36.22 72.44 0.384 3.87 24 144.6 469.4
77 6 1 2 36.758 73.515 0.388 3.77 24 123.8 334.4
78 5 3 1 36.892 73.783 0.39 3.74 24 53.3 61.6
79 7 0 1 36.892 73.783 0.39 3.74 12 16.3 2.9
80 4 1 4 37.067 74.134 0.391 3.71 24 93.7 188.6
81 2 0 5 37.088 74.176 0.391 3.7 12 258.0 714.0
82 6 2 0 37.358 74.715 0.394 3.65 12 111.5 131.7
83 6 0 3 37.798 75.596 0.398 3.58 12 24.3 6.1
84 6 2 1 38.151 76.303 0.401 3.52 24 197.5 795.8
85 4 3 3 38.216 76.432 0.402 3.51 24 139.0 392.7
86 2 1 5 38.345 76.691 0.403 3.49 24 120.9 295.6
87 5 0 4 38.741 77.482 0.406 3.43 12 16.3 2.7
88 4 4 2 38.852 77.704 0.407 3.41 12 245.6 596.3
89 5 2 3 39.048 78.096 0.409 3.38 24 196.0 753.4
90 3 0 5 39.176 78.353 0.41 3.36 12 51.1 25.5
91 5 3 2 39.267 78.533 0.411 3.35 24 37.5 27.4
92 7 0 2 39.267 78.533 0.411 3.35 12 206.2 413.0
93 7 1 0 39.442 78.883 0.412 3.33 12 23.8 5.5
94 3 3 4 39.57 79.139 0.413 3.31 12 79.6 60.8
95 4 2 4 39.982 79.964 0.417 3.26 24 141.3 376.7
96 7 1 1 40.223 80.445 0.419 3.23 24 70.8 93.7
97 6 2 2 40.504 81.007 0.422 3.19 24 128.3 304.5
98 6 1 3 40.697 81.395 0.423 3.17 24 32.8 19.8
99 3 1 5 40.824 81.649 0.424 3.16 24 61.9 70.1
100 5 4 0 41.087 82.174 0.427 3.13 12 203.3 374.6
101 5 1 4 41.214 82.428 0.428 3.12 24 17.7 5.7
102 5 4 1 41.861 83.723 0.433 3.05 24 27.0 12.9
103 6 3 0 41.904 83.809 0.434 3.05 12 82.2 59.6
104 4 0 5 42.051 84.102 0.435 3.03 12 234.9 485.1
105 8 0 0 42.312 84.624 0.437 3.01 6 114.1 56.8
106 7 1 2 42.547 85.095 0.439 2.99 24 55.0 52.4
107 6 3 1 42.676 85.353 0.44 2.98 24 94.8 155.2
108 8 0 1 43.083 86.166 0.443 2.95 12 230.0 451.6
109 5 3 3 43.146 86.293 0.444 2.94 24 48.2 39.6
110 7 0 3 43.146 86.293 0.444 2.94 12 54.8 25.6
111 6 0 4 43.252 86.504 0.445 2.94 12 261.9 583.2
112 3 2 5 43.272 86.545 0.445 2.93 24 49.4 41.5
113 7 2 0 43.533 87.065 0.447 2.92 12 99.4 83.5
114 4 3 4 43.659 87.317 0.448 2.91 24 39.8 26.7
115 0 0 6 44.019 88.038 0.451 2.88 2 366.1 186.6
116 4 1 5 44.085 88.169 0.452 2.88 24 41.6 28.8
117 5 4 2 44.173 88.346 0.452 2.87 24 166.5 461.8
118 7 2 1 44.302 88.603 0.453 2.87 24 197.4 647.3
119 6 2 3 44.365 88.729 0.454 2.86 24 198.7 655.2
120 1 0 6 44.425 88.849 0.454 2.86 12 60.9 30.7
121 5 2 4 44.47 88.941 0.455 2.86 24 104.2 179.9
122 6 3 2 44.985 89.969 0.459 2.83 24 67.3 74.3
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 0 0 4.827 9.654 9.15406 2897.8 28.0 28.2 5.6
2 1 0 1 8.231 16.461 5.38067 2536.9 24.5 24.6 5.6
3 1 1 0 8.38 16.761 5.2851 2341.3 22.6 22.7 5.6
4 2 0 0 9.689 19.377 4.57703 2519.4 24.3 24.4 5.6
5 2 0 1 11.788 23.576 3.77046 10351.9 100.0 100.0 5.6
6 2 1 0 12.864 25.727 3.45991 184.2 1.8 1.8 5.6
7 0 0 2 13.393 26.786 3.32545 2780.6 26.9 26.8 5.6
8 1 0 2 14.267 28.534 3.1256 562.2 5.4 5.4 5.6
9 2 1 1 14.534 29.068 3.06942 4830.1 46.7 46.5 5.6
10 3 0 0 14.622 29.244 3.05135 1016.1 9.8 9.8 5.6
11 1 1 2 15.883 31.765 2.81463 778.9 7.5 7.5 5.6
12 3 0 1 16.125 32.251 2.7734 1318.2 12.7 12.6 5.6
13 2 0 2 16.637 33.275 2.69033 4166.8 40.3 39.9 5.6
14 2 2 0 16.947 33.895 2.64255 5136.2 49.6 49.2 5.7
15 3 1 0 17.662 35.323 2.53888 246.9 2.4 2.4 5.7
16 3 1 1 18.95 37.901 2.37193 889.3 8.6 8.5 5.7
17 4 0 0 19.669 39.338 2.28852 582.8 5.6 5.6 5.7
18 3 0 2 20.036 40.071 2.2483 773.5 7.5 7.4 5.7
19 4 0 1 20.852 41.704 2.16399 4747.4 45.9 45.1 5.7
20 1 0 3 20.946 41.892 2.15468 890.1 8.6 8.5 5.7
21 3 2 0 21.517 43.035 2.10009 480.3 4.6 4.6 5.7
22 2 2 2 21.859 43.717 2.06888 3794.1 36.7 36.0 5.7
23 3 1 2 22.44 44.879 2.01798 585.0 5.7 5.5 5.7
24 3 2 1 22.621 45.242 2.00262 265.1 2.6 2.5 5.7
25 2 0 3 22.71 45.419 1.99523 3787.6 36.6 35.9 5.7
26 4 1 1 23.742 47.485 1.91315 335.3 3.2 3.2 5.7
27 4 0 2 24.116 48.232 1.88523 1245.1 12.0 11.8 5.7
28 2 1 3 24.372 48.743 1.86664 653.9 6.3 6.2 5.7
29 3 0 3 25.434 50.868 1.79356 367.6 3.6 3.5 5.8
30 3 2 2 25.709 51.418 1.77565 1241.5 12.0 11.7 5.8
31 5 0 1 25.873 51.746 1.76516 1272.7 12.3 12.0 5.8
32 4 2 0 26.44 52.88 1.72995 220.0 2.1 2.1 5.8
33 4 1 2 26.733 53.465 1.71239 476.3 4.6 4.5 5.8
34 4 2 1 27.392 54.784 1.67425 2987.8 28.9 28.0 5.8
35 3 1 3 27.469 54.938 1.66992 283.7 2.7 2.7 5.8
36 0 0 4 27.598 55.196 1.66273 264.7 2.6 2.5 5.8
37 5 1 1 28.856 57.712 1.59607 357.6 3.5 3.3 5.8
38 4 0 3 28.93 57.861 1.59233 1065.3 10.3 9.9 5.8
39 1 1 4 29.055 58.11 1.58608 138.4 1.3 1.3 5.8
40 2 0 4 29.53 59.061 1.5628 577.9 5.6 5.4 5.8
41 3 3 2 29.657 59.313 1.55674 108.2 1.0 1.0 5.8
42 4 2 2 30.126 60.252 1.53471 848.8 8.2 7.9 5.8
43 6 0 0 30.323 60.646 1.52568 690.5 6.7 6.4 5.8
44 4 3 0 30.787 61.573 1.50492 120.4 1.2 1.1 5.8
45 4 1 3 31.269 62.537 1.48402 129.2 1.2 1.2 5.8
46 4 3 1 31.654 63.307 1.46781 699.2 6.8 6.5 5.9
47 5 2 0 31.701 63.403 1.46582 251.1 2.4 2.3 5.9
48 3 0 4 31.842 63.684 1.46003 211.9 2.0 2.0 5.9
49 5 2 1 32.555 65.109 1.43147 535.5 5.2 4.9 5.9
50 5 0 3 33.069 66.138 1.41167 137.9 1.3 1.3 5.9
51 2 2 4 33.185 66.369 1.40732 1307.4 12.6 12.0 5.9
52 6 1 0 33.489 66.979 1.39598 250.8 2.4 2.3 5.9
53 3 1 4 33.626 67.252 1.39098 210.5 2.0 1.9 5.9
54 6 0 2 33.744 67.487 1.3867 885.8 8.6 8.1 5.9
55 4 2 3 34.387 68.774 1.36386 1405.8 13.6 12.9 5.9
56 4 0 4 34.934 69.867 1.34517 322.9 3.1 3.0 5.9
57 5 2 2 35.049 70.098 1.3413 248.7 2.4 2.3 5.9
58 4 4 0 35.661 71.321 1.32127 699.9 6.8 6.4 5.9
59 1 0 5 35.814 71.629 1.31636 108.1 1.0 1.0 5.9
60 7 0 0 36.088 72.176 1.30772 174.4 1.7 1.6 5.9
61 3 2 4 36.22 72.44 1.30361 469.4 4.5 4.3 5.9
62 6 1 2 36.758 73.515 1.28717 334.4 3.2 3.0 6.0
63 2 0 5 37.088 74.176 1.27733 902.7 8.7 8.2 6.0
64 6 2 0 37.358 74.715 1.26944 131.7 1.3 1.2 6.0
65 6 2 1 38.151 76.303 1.24693 795.8 7.7 7.2 6.0
66 4 3 3 38.216 76.432 1.24514 392.7 3.8 3.5 6.0
67 2 1 5 38.345 76.691 1.24158 295.6 2.9 2.7 6.0
68 4 4 2 38.852 77.704 1.2279 596.3 5.8 5.4 6.0
69 5 2 3 39.048 78.096 1.22272 753.4 7.3 6.8 6.0
70 7 0 2 39.267 78.533 1.217 440.3 4.3 4.0 6.0
71 4 2 4 39.982 79.964 1.19879 376.7 3.6 3.4 6.0
72 6 2 2 40.504 81.007 1.18597 304.5 2.9 2.7 6.1
73 5 4 0 41.087 82.174 1.17206 374.6 3.6 3.3 6.1
74 4 0 5 42.051 84.102 1.15003 485.1 4.7 4.3 6.1
75 6 3 1 42.676 85.353 1.13635 155.2 1.5 1.4 6.1
76 8 0 1 43.083 86.166 1.12769 451.6 4.4 4.0 6.1
77 6 0 4 43.252 86.504 1.12415 624.7 6.0 5.5 6.1
78 0 0 6 44.019 88.038 1.10848 186.6 1.8 1.6 6.2
79 5 4 2 44.173 88.346 1.10541 461.8 4.5 4.1 6.2
80 7 2 1 44.302 88.603 1.10286 647.3 6.3 5.7 6.2
81 6 2 3 44.365 88.729 1.10163 655.2 6.3 5.7 6.2
82 5 2 4 44.47 88.941 1.09955 179.9 1.7 1.6 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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