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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LANGBEINITE
22, analogue
[NH(4)](2)Mn(2)[SO(4)](3)
Cubic P 2(1)3 Z = 4
R =0.03 NR =765
9 .6 .1905
Ref.Str.:
H. Zhang, L. Fang and R.-Z. Yuan (2005)
* Acta Cryst., E61, i73-i75
Reserv:
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.188 alpha = 90.0
b = 10.188 beta = 90.0
c = 10.188 gamma = 90.0
Unit cell volume (cub. angs.) = 1057.47
Molar volume ( cub.cm/mol.) = 159.24
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.9167 0.4167 0.0833 0.0 Mn = 1.00
2 0.8438 0.8438 0.8438 0.0 Mn = 1.00
3 0.8748 0.5311 0.7632 0.0 S = 1.00
4 0.9191 0.6682 0.751 0.0 O = 1.00
5 0.8463 0.4993 0.9015 0.0 O = 1.00
6 0.977 0.4445 0.7117 0.0 O = 1.00
7 0.7545 0.5095 0.6872 0.0 O = 1.00
8 0.201 0.701 0.799 0.0 N = 1.00
9 0.5665 0.4335 0.9335 0.0 N = 1.00
10 0.211 0.755 0.835 0.0 H = 1.00
11 0.1528 0.6528 0.8472 0.0 H = 1.00
12 0.6415 0.469 0.925 0.0 H = 1.00
13 0.5182 0.4818 0.9818 0.0 H = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.9167 0.4167 0.0833
2 2 0.8438 0.8438 0.8438
3 3 0.8748 0.5311 0.7632
4 4 0.9191 0.6682 0.751
5 5 0.8463 0.4993 0.9015
6 6 0.977 0.4445 0.7117
7 7 0.7545 0.5095 0.6872
8 8 0.201 0.701 0.799
9 9 0.5665 0.4335 0.9335
10 10 0.211 0.755 0.835
11 11 0.1528 0.6528 0.8472
12 12 0.6415 0.469 0.925
13 13 0.5182 0.4818 0.9818
14 1 0.5833 0.5833 0.5833
15 2 0.6562 0.1562 0.3438
16 3 0.6252 0.4689 0.2632
17 4 0.5809 0.3318 0.251
18 5 0.6537 0.5007 0.4015
19 6 0.523 0.5555 0.2117
20 7 0.7455 0.4905 0.1872
21 8 0.299 0.299 0.299
22 9 0.9335 0.5665 0.4335
23 10 0.289 0.245 0.335
24 11 0.3472 0.3472 0.3472
25 12 0.8585 0.531 0.425
26 13 0.9818 0.5182 0.4818
27 1 0.0833 0.9167 0.4167
28 2 0.1562 0.3438 0.6562
29 3 0.1252 0.0311 0.7368
30 4 0.0809 0.1682 0.749
31 5 0.1537 0.9993 0.5985
32 6 0.023 0.9445 0.7883
33 7 0.2455 0.0095 0.8128
34 8 0.799 0.201 0.701
35 9 0.4335 0.9335 0.5665
36 10 0.789 0.255 0.665
37 11 0.8472 0.1528 0.6528
38 12 0.3585 0.969 0.575
39 13 0.4818 0.9818 0.5182
40 1 0.4167 0.0833 0.9167
41 2 0.3438 0.6562 0.1562
42 3 0.3748 0.9689 0.2368
43 4 0.4191 0.8318 0.249
44 5 0.3463 0.0007 0.0985
45 6 0.477 0.0555 0.2883
46 7 0.2545 0.9905 0.3128
47 8 0.701 0.799 0.201
48 9 0.0665 0.0665 0.0665
49 10 0.711 0.745 0.165
50 11 0.6528 0.8472 0.1528
51 12 0.1415 0.031 0.075
52 13 0.0182 0.0182 0.0182
53 3 0.5311 0.7632 0.8748
54 3 0.7632 0.8748 0.5311
55 4 0.6682 0.751 0.9191
56 4 0.751 0.9191 0.6682
57 5 0.4993 0.9015 0.8463
58 5 0.9015 0.8463 0.4993
59 6 0.4445 0.7117 0.977
60 6 0.7117 0.977 0.4445
61 7 0.5095 0.6872 0.7545
62 7 0.6872 0.7545 0.5095
63 10 0.755 0.835 0.211
64 10 0.835 0.211 0.755
65 12 0.469 0.925 0.6415
66 12 0.925 0.6415 0.469
67 3 0.4689 0.2632 0.6252
68 3 0.2632 0.6252 0.4689
69 4 0.3318 0.251 0.5809
70 4 0.251 0.5809 0.3318
71 5 0.5007 0.4015 0.6537
72 5 0.4015 0.6537 0.5007
73 6 0.5555 0.2117 0.523
74 6 0.2117 0.523 0.5555
75 7 0.4905 0.1872 0.7455
76 7 0.1872 0.7455 0.4905
77 10 0.245 0.335 0.289
78 10 0.335 0.289 0.245
79 12 0.531 0.425 0.8585
80 12 0.425 0.8585 0.531
81 3 0.0311 0.7368 0.1252
82 3 0.7368 0.1252 0.0311
83 4 0.1682 0.749 0.0809
84 4 0.749 0.0809 0.1682
85 5 0.9993 0.5985 0.1537
86 5 0.5985 0.1537 0.9993
87 6 0.9445 0.7883 0.023
88 6 0.7883 0.023 0.9445
89 7 0.0095 0.8128 0.2455
90 7 0.8128 0.2455 0.0095
91 10 0.255 0.665 0.789
92 10 0.665 0.789 0.255
93 12 0.969 0.575 0.3585
94 12 0.575 0.3585 0.969
95 3 0.9689 0.2368 0.3748
96 3 0.2368 0.3748 0.9689
97 4 0.8318 0.249 0.4191
98 4 0.249 0.4191 0.8318
99 5 0.0007 0.0985 0.3463
100 5 0.0985 0.3463 0.0007
101 6 0.0555 0.2883 0.477
102 6 0.2883 0.477 0.0555
103 7 0.9905 0.3128 0.2545
104 7 0.3128 0.2545 0.9905
105 10 0.745 0.165 0.711
106 10 0.165 0.711 0.745
107 12 0.031 0.075 0.1415
108 12 0.075 0.1415 0.031
X-ray density (g/cm cub.) = 2.73
MU (1/cm) = 105.656 Mass attenuation coefficient (cm**2/g) = 38.76
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Mn 2.724 6
2.1571 5
2.1744 7
2.1571 5
2.1744 7
2.1571 5
2.1744 7
2 Mn 2.724 6
2.164 4
2.1692 6
2.164 4
2.164 4
2.1692 6
2.1692 6
3 S 1.98 4
1.4733 4
1.4746 5
1.4617 6
1.4665 7
4 O 3.264 13
2.4212 5
2.388 6
2.4184 7
3.2184 10
2.5795 11
3.204 13
3.0313 6
3.1904 4
3.1904 4
3.1465 5
2.8865 12
3.0403 6
2.5436 10
5 O 3.264 10
2.4212 4
2.4133 6
2.3774 7
2.1228 12
3.0879 7
3.1465 4
3.1707 5
2.8307 7
3.1891 12
3.1707 5
6 O 3.264 12
2.388 4
2.4133 5
2.3747 7
3.1012 11
2.4601 13
3.0313 4
2.7608 10
2.819 10
3.2284 12
2.9815 6
3.0403 4
2.9815 6
7 O 3.264 14
2.4184 4
2.3774 5
2.3747 6
2.7139 12
3.0879 5
2.8821 12
3.1224 13
2.6263 10
3.1588 7
3.1588 7
3.2246 10
3.1253 12
2.8307 5
2.9953 12
8 N 1.992 4
0.669 10
0.8505 11
0.669 10
0.669 10
9 N 1.992 4
0.8498 12
0.8523 13
0.8498 12
0.8498 12
10 H 3.264 9
3.2184 4
1.2046 11
2.7608 6
2.6263 7
2.819 6
3.2246 7
2.5436 4
1.1231 10
1.1231 10
11 H 3.264 9
2.5795 4
3.1012 6
1.2046 10
2.5795 4
3.1012 6
1.2046 10
2.5795 4
3.1012 6
1.2046 10
12 H 3.264 11
2.1228 5
2.7139 7
1.3892 13
2.8821 7
2.8865 4
3.2284 6
3.1253 7
3.1891 5
1.3883 12
2.9953 7
1.3883 12
13 H 3.264 12
1.3892 12
3.204 4
2.4601 6
3.1224 7
3.204 4
2.4601 6
3.1224 7
1.3892 12
1.3892 12
3.204 4
2.4601 6
3.1224 7
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 7.132 14.265 0.069 126.78 12 3.2 1.4
2 1 1 1 8.747 17.493 0.085 83.55 8 103.3 637.8
3 2 0 0 10.113 20.226 0.098 61.95 6 5.3 0.9
4 1 2 0 11.322 22.643 0.11 49.0 12 84.6 376.6
5 2 1 0 11.322 22.643 0.11 49.0 12 25.5 34.3
6 1 1 2 12.419 24.837 0.12 40.37 24 64.3 358.6
7 2 2 0 14.378 28.757 0.139 29.61 12 38.2 46.5
8 2 2 1 15.271 30.542 0.147 26.03 24 60.2 202.4
9 1 3 0 16.119 32.238 0.155 23.17 12 193.1 926.9
10 3 1 0 16.119 32.238 0.155 23.17 12 184.6 847.6
11 1 1 3 16.929 33.858 0.163 20.83 24 68.1 207.2
12 2 2 2 17.706 35.412 0.17 18.89 8 16.4 3.7
13 2 3 0 18.454 36.909 0.177 17.25 12 42.9 34.1
14 3 2 0 18.454 36.909 0.177 17.25 12 59.0 64.5
15 1 2 3 19.178 38.356 0.184 15.84 24 102.7 358.5
16 3 2 1 19.178 38.356 0.184 15.84 24 130.0 574.6
17 4 0 0 20.56 41.119 0.196 13.57 6 13.0 1.2
18 1 4 0 21.222 42.445 0.202 12.64 12 21.4 6.2
19 2 2 3 21.222 42.445 0.202 12.64 24 39.8 42.9
20 4 1 0 21.222 42.445 0.202 12.64 12 2.3 0.1
21 1 1 4 21.869 43.738 0.208 11.82 24 13.1 4.3
22 3 3 0 21.869 43.738 0.208 11.82 12 22.1 6.2
23 3 3 1 22.5 45.001 0.214 11.09 24 36.9 32.4
24 2 4 0 23.118 46.237 0.219 10.43 12 0.7 0.0
25 4 2 0 23.118 46.237 0.219 10.43 12 21.6 5.2
26 1 2 4 23.724 47.448 0.225 9.83 24 38.0 30.4
27 4 2 1 23.724 47.448 0.225 9.83 24 33.3 23.4
28 3 3 2 24.318 48.636 0.23 9.3 24 32.7 21.3
29 2 2 4 25.474 50.949 0.24 8.36 24 107.1 206.0
30 3 4 0 26.039 52.077 0.245 7.96 12 46.6 18.5
31 4 3 0 26.039 52.077 0.245 7.96 12 96.8 80.0
32 1 3 4 26.594 53.189 0.25 7.58 24 67.0 73.0
33 1 5 0 26.594 53.189 0.25 7.58 12 11.2 1.0
34 4 3 1 26.594 53.189 0.25 7.58 24 76.3 94.7
35 5 1 0 26.594 53.189 0.25 7.58 12 17.2 2.4
36 1 1 5 27.142 54.284 0.255 7.24 24 53.4 44.4
37 3 3 3 27.142 54.284 0.255 7.24 8 106.0 58.2
38 2 3 4 28.216 56.431 0.264 6.63 24 38.5 21.1
39 2 5 0 28.216 56.431 0.264 6.63 12 131.3 122.7
40 4 3 2 28.216 56.431 0.264 6.63 24 95.2 129.0
41 5 2 0 28.216 56.431 0.264 6.63 12 26.7 5.1
42 1 2 5 28.743 57.485 0.269 6.36 24 56.4 43.4
43 5 2 1 28.743 57.485 0.269 6.36 24 43.3 25.6
44 4 4 0 29.778 59.557 0.278 5.87 12 15.4 1.5
45 2 2 5 30.288 60.576 0.282 5.65 24 74.0 66.4
46 4 4 1 30.288 60.576 0.282 5.65 24 112.8 154.4
47 3 3 4 30.793 61.585 0.286 5.45 24 15.1 2.7
48 3 5 0 30.793 61.585 0.286 5.45 12 96.3 54.3
49 5 3 0 30.793 61.585 0.286 5.45 12 55.1 17.8
50 1 3 5 31.292 62.585 0.29 5.26 24 7.3 0.6
51 5 3 1 31.292 62.585 0.29 5.26 24 20.5 4.7
52 4 4 2 31.788 63.575 0.294 5.08 24 9.8 1.1
53 6 0 0 31.788 63.575 0.294 5.08 6 15.2 0.6
54 1 6 0 32.279 64.558 0.299 4.91 12 30.7 5.0
55 6 1 0 32.279 64.558 0.299 4.91 12 72.6 27.8
56 1 1 6 32.766 65.532 0.303 4.76 24 112.1 128.4
57 2 3 5 32.766 65.532 0.303 4.76 24 86.0 75.5
58 5 3 2 32.766 65.532 0.303 4.76 24 83.0 70.3
59 2 6 0 33.729 67.458 0.31 4.47 12 84.6 34.4
60 6 2 0 33.729 67.458 0.31 4.47 12 90.8 39.5
61 1 2 6 34.206 68.411 0.314 4.34 24 36.5 12.5
62 4 4 3 34.206 68.411 0.314 4.34 24 34.4 11.0
63 4 5 0 34.206 68.411 0.314 4.34 12 26.8 3.3
64 5 4 0 34.206 68.411 0.314 4.34 12 32.2 4.8
65 6 2 1 34.206 68.411 0.314 4.34 24 73.3 50.1
66 1 4 5 34.679 69.358 0.318 4.22 24 70.5 45.0
67 5 4 1 34.679 69.358 0.318 4.22 24 39.8 14.3
68 3 3 5 35.15 70.299 0.322 4.11 24 50.4 22.4
69 2 2 6 35.617 71.235 0.326 4.0 24 38.4 12.7
70 2 4 5 36.083 72.165 0.329 3.9 24 58.8 28.9
71 3 6 0 36.083 72.165 0.329 3.9 12 97.0 39.4
72 5 4 2 36.083 72.165 0.329 3.9 24 58.3 28.5
73 6 3 0 36.083 72.165 0.329 3.9 12 21.3 1.9
74 1 3 6 36.545 73.091 0.333 3.81 24 61.8 31.2
75 6 3 1 36.545 73.091 0.333 3.81 24 109.5 98.0
76 4 4 4 37.464 74.928 0.34 3.64 8 83.4 18.1
77 2 3 6 37.921 75.841 0.344 3.56 24 53.3 21.7
78 6 3 2 37.921 75.841 0.344 3.56 24 86.9 57.7
79 1 7 0 38.375 76.75 0.347 3.48 12 44.3 7.4
80 3 4 5 38.375 76.75 0.347 3.48 24 61.3 28.0
81 5 4 3 38.375 76.75 0.347 3.48 24 48.2 17.4
82 5 5 0 38.375 76.75 0.347 3.48 12 21.0 1.6
83 7 1 0 38.375 76.75 0.347 3.48 12 27.7 2.9
84 1 1 7 38.828 77.656 0.35 3.41 24 32.4 7.7
85 5 5 1 38.828 77.656 0.35 3.41 24 32.7 7.8
86 4 6 0 39.279 78.559 0.354 3.35 12 64.5 15.0
87 6 4 0 39.279 78.559 0.354 3.35 12 65.9 15.6
88 1 4 6 39.729 79.459 0.357 3.29 24 66.7 31.4
89 2 7 0 39.729 79.459 0.357 3.29 12 120.7 51.4
90 6 4 1 39.729 79.459 0.357 3.29 24 15.0 1.6
91 7 2 0 39.729 79.459 0.357 3.29 12 9.6 0.3
92 1 2 7 40.178 80.356 0.361 3.23 24 37.8 9.9
93 3 3 6 40.178 80.356 0.361 3.23 24 11.2 0.9
94 5 5 2 40.178 80.356 0.361 3.23 24 61.2 26.0
95 7 2 1 40.178 80.356 0.361 3.23 24 69.4 33.4
96 2 4 6 41.072 82.143 0.367 3.13 24 40.3 10.9
97 6 4 2 41.072 82.143 0.367 3.13 24 81.5 44.6
98 2 2 7 41.517 83.034 0.371 3.08 24 69.3 31.8
99 4 4 5 41.517 83.034 0.371 3.08 24 37.9 9.5
100 3 7 0 41.961 83.923 0.374 3.04 12 48.8 7.8
101 7 3 0 41.961 83.923 0.374 3.04 12 1.1 0.0
102 1 3 7 42.405 84.81 0.377 3.0 24 24.1 3.7
103 5 5 3 42.405 84.81 0.377 3.0 24 37.8 9.2
104 7 3 1 42.405 84.81 0.377 3.0 24 93.4 56.2
105 3 4 6 43.291 86.582 0.383 2.93 24 43.7 12.0
106 5 6 0 43.291 86.582 0.383 2.93 12 3.6 0.0
107 6 4 3 43.291 86.582 0.383 2.93 24 51.1 16.4
108 6 5 0 43.291 86.582 0.383 2.93 12 55.4 9.7
109 1 5 6 43.733 87.467 0.386 2.9 24 66.2 27.3
110 2 3 7 43.733 87.467 0.386 2.9 24 11.5 0.8
111 6 5 1 43.733 87.467 0.386 2.9 24 23.1 3.3
112 7 3 2 43.733 87.467 0.386 2.9 24 26.6 4.4
113 8 0 0 44.617 89.234 0.393 2.85 6 28.5 1.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 1 8.747 17.493 5.88204 637.8 35.9 36.3 5.6
2 1 2 0 11.322 22.643 4.55621 410.8 23.2 23.3 5.6
3 1 1 2 12.419 24.837 4.15923 358.6 20.2 20.3 5.6
4 2 2 0 14.378 28.757 3.602 46.5 2.6 2.6 5.6
5 2 2 1 15.271 30.542 3.396 202.4 11.4 11.4 5.6
6 1 3 0 16.119 32.238 3.22173 1774.5 100.0 100.0 5.6
7 1 1 3 16.929 33.858 3.0718 207.2 11.7 11.7 5.7
8 3 2 0 18.454 36.909 2.82564 98.6 5.6 5.5 5.7
9 3 2 1 19.178 38.356 2.72286 933.1 52.6 52.3 5.7
10 2 2 3 21.222 42.445 2.47095 49.2 2.8 2.7 5.7
11 3 3 1 22.5 45.001 2.33729 32.4 1.8 1.8 5.7
12 1 2 4 23.724 47.448 2.2232 53.8 3.0 3.0 5.7
13 3 3 2 24.318 48.636 2.17209 21.3 1.2 1.2 5.7
14 2 2 4 25.474 50.949 2.07962 206.0 11.6 11.4 5.8
15 4 3 0 26.039 52.077 2.0376 98.5 5.6 5.4 5.8
16 4 3 1 26.594 53.189 1.99803 171.1 9.6 9.4 5.8
17 3 3 3 27.142 54.284 1.96068 102.6 5.8 5.6 5.8
18 4 3 2 28.216 56.431 1.89186 277.8 15.7 15.2 5.8
19 1 2 5 28.743 57.485 1.86007 68.9 3.9 3.8 5.8
20 4 4 1 30.288 60.576 1.7735 220.9 12.4 12.1 5.8
21 5 3 0 30.793 61.585 1.74723 74.7 4.2 4.1 5.8
22 6 1 0 32.279 64.558 1.6749 32.8 1.8 1.8 5.9
23 1 1 6 32.766 65.532 1.65271 274.2 15.5 14.8 5.9
24 6 2 0 33.729 67.458 1.61086 73.9 4.2 4.0 5.9
25 6 2 1 34.206 68.411 1.5911 81.8 4.6 4.4 5.9
26 1 4 5 34.679 69.358 1.57204 59.3 3.3 3.2 5.9
27 3 3 5 35.15 70.299 1.55366 22.4 1.3 1.2 5.9
28 3 6 0 36.083 72.165 1.51874 98.7 5.6 5.3 5.9
29 6 3 1 36.545 73.091 1.50214 129.1 7.3 6.9 6.0
30 4 4 4 37.464 74.928 1.47051 18.1 1.0 1.0 6.0
31 6 3 2 37.921 75.841 1.45543 79.4 4.5 4.2 6.0
32 5 4 3 38.375 76.75 1.4408 57.3 3.2 3.0 6.0
33 6 4 0 39.279 78.559 1.41282 30.6 1.7 1.6 6.0
34 2 7 0 39.729 79.459 1.39943 84.7 4.8 4.5 6.0
35 7 2 1 40.178 80.356 1.38641 70.2 4.0 3.7 6.0
36 6 4 2 41.072 82.143 1.36143 55.5 3.1 2.9 6.1
37 2 2 7 41.517 83.034 1.34943 41.3 2.3 2.2 6.1
38 7 3 1 42.405 84.81 1.32636 69.1 3.9 3.6 6.1
39 6 4 3 43.291 86.582 1.30444 38.2 2.2 2.0 6.1
40 1 5 6 43.733 87.467 1.29388 35.8 2.0 1.9 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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