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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SCHAFERITE
2, t-garnet
NaCa(2)Mg(2)[(V,As)O(4)](3)
Cubic I a3d Z = 8
R =0.021 NR =352
8 .10 .25
Ref.Str.:
N.N. Koshlyakova, I.V. Pekov, N.V. Zubkova, A.A. Agakhanov,
A.G. Turchkova, P.M. Kartashov, E.G. Sidorov, D.Yu. Pushcharovsky
(2020) * Zapiski RMO, 6, 69-84, DOI:10.31857/S0869605520060040
L: $Ca2.15 Na0.85 Mg2.0 V1.95 As0.90 Si0.15 O12$
R: Locality - Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia.
IMA1997-048. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.3974 alpha = 90.0
b = 12.3974 beta = 90.0
c = 12.3974 gamma = 90.0
Unit cell volume (cub. angs.) = 1905.41
Molar volume ( cub.cm/mol.) = 143.46
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.0 0.25 0.0 Ca = 0.72, Na = 0.28
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.375 0.0 0.25 0.0 V = 0.65, As = 0.3 , Si = 0.05
4 0.0386 0.0511 0.6556 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.0 0.25
2 2 0.0 0.0 0.0
3 3 0.375 0.0 0.25
4 4 0.0386 0.0511 0.6556
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9614 0.9489 0.3444
8 1 0.75 0.375 0.0
9 1 0.375 0.0 0.75
10 1 0.75 0.625 0.5
11 2 0.75 0.25 0.75
12 2 0.5 0.0 0.5
13 2 0.75 0.75 0.25
14 3 0.75 0.625 0.0
15 3 0.125 0.0 0.75
16 3 0.75 0.375 0.5
17 4 0.6989 0.2886 0.4056
18 4 0.4614 0.9489 0.1556
19 4 0.8011 0.7114 0.9056
20 1 0.75 0.125 0.5
21 1 0.625 0.0 0.25
22 1 0.75 0.875 0.0
23 3 0.75 0.875 0.5
24 3 0.875 0.0 0.25
25 3 0.75 0.125 0.0
26 4 0.8011 0.2114 0.0944
27 4 0.5386 0.0511 0.8444
28 4 0.6989 0.7886 0.5944
29 2 0.0 0.0 0.5
30 4 0.9614 0.0511 0.1556
31 4 0.0386 0.9489 0.8444
32 1 0.25 0.375 0.5
33 1 0.25 0.625 0.0
34 2 0.25 0.25 0.25
35 2 0.5 0.0 0.0
36 2 0.25 0.75 0.75
37 3 0.25 0.625 0.5
38 3 0.25 0.375 0.0
39 4 0.3011 0.2886 0.9056
40 4 0.5386 0.9489 0.6556
41 4 0.1989 0.7114 0.4056
42 1 0.25 0.125 0.0
43 1 0.25 0.875 0.5
44 3 0.25 0.875 0.0
45 3 0.25 0.125 0.5
46 4 0.1989 0.2114 0.5944
47 4 0.4614 0.0511 0.3444
48 4 0.3011 0.7886 0.0944
49 1 0.375 0.5 0.25
50 2 0.5 0.5 0.5
51 3 0.125 0.5 0.25
52 4 0.4614 0.4489 0.8444
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5386 0.5511 0.1556
56 1 0.125 0.5 0.75
57 2 0.0 0.5 0.0
58 3 0.375 0.5 0.75
59 4 0.0386 0.5511 0.3444
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9614 0.4489 0.6556
63 2 0.5 0.5 0.0
64 4 0.5386 0.4489 0.3444
65 4 0.4614 0.5511 0.6556
66 2 0.0 0.5 0.5
67 4 0.9614 0.5511 0.8444
68 4 0.0386 0.4489 0.1556
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0511 0.6556 0.0386
72 4 0.6556 0.0386 0.0511
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9489 0.3444 0.9614
76 4 0.3444 0.9614 0.9489
77 1 0.0 0.75 0.375
78 1 0.5 0.75 0.625
79 3 0.0 0.75 0.125
80 3 0.5 0.75 0.375
81 4 0.2886 0.4056 0.6989
82 4 0.4056 0.6989 0.2886
83 4 0.9489 0.1556 0.4614
84 4 0.1556 0.4614 0.9489
85 4 0.7114 0.9056 0.8011
86 4 0.9056 0.8011 0.7114
87 1 0.5 0.75 0.125
88 1 0.0 0.25 0.625
89 3 0.5 0.75 0.875
90 3 0.0 0.25 0.875
91 4 0.2114 0.0944 0.8011
92 4 0.0944 0.8011 0.2114
93 4 0.0511 0.8444 0.5386
94 4 0.8444 0.5386 0.0511
95 4 0.7886 0.5944 0.6989
96 4 0.5944 0.6989 0.7886
97 4 0.0511 0.1556 0.9614
98 4 0.1556 0.9614 0.0511
99 4 0.9489 0.8444 0.0386
100 4 0.8444 0.0386 0.9489
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2886 0.9056 0.3011
104 4 0.9056 0.3011 0.2886
105 4 0.9489 0.6556 0.5386
106 4 0.6556 0.5386 0.9489
107 4 0.7114 0.4056 0.1989
108 4 0.4056 0.1989 0.7114
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2114 0.5944 0.1989
112 4 0.5944 0.1989 0.2114
113 4 0.0511 0.3444 0.4614
114 4 0.3444 0.4614 0.0511
115 4 0.7886 0.0944 0.3011
116 4 0.0944 0.3011 0.7886
117 4 0.4489 0.8444 0.4614
118 4 0.8444 0.4614 0.4489
119 4 0.5511 0.1556 0.5386
120 4 0.1556 0.5386 0.5511
121 4 0.5511 0.3444 0.0386
122 4 0.3444 0.0386 0.5511
123 4 0.4489 0.6556 0.9614
124 4 0.6556 0.9614 0.4489
125 4 0.4489 0.3444 0.5386
126 4 0.3444 0.5386 0.4489
127 4 0.5511 0.6556 0.4614
128 4 0.6556 0.4614 0.5511
129 4 0.5511 0.8444 0.9614
130 4 0.8444 0.9614 0.5511
131 4 0.4489 0.1556 0.0386
132 4 0.1556 0.0386 0.4489
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3011 0.2114 0.4056
136 4 0.1989 0.7886 0.9056
137 4 0.1989 0.2886 0.0944
138 4 0.3011 0.7114 0.5944
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6989 0.2114 0.9056
142 4 0.8011 0.7886 0.4056
143 4 0.8011 0.2886 0.5944
144 4 0.6989 0.7114 0.0944
145 4 0.7114 0.0944 0.6989
146 4 0.5944 0.8011 0.2886
147 4 0.2886 0.5944 0.8011
148 4 0.0944 0.6989 0.7114
149 4 0.7886 0.4056 0.8011
150 4 0.9056 0.6989 0.2114
151 4 0.2114 0.9056 0.6989
152 4 0.4056 0.8011 0.7886
153 4 0.7114 0.5944 0.3011
154 4 0.0944 0.1989 0.2886
155 4 0.2886 0.0944 0.1989
156 4 0.5944 0.3011 0.7114
157 4 0.7886 0.9056 0.1989
158 4 0.4056 0.3011 0.2114
159 4 0.2114 0.4056 0.3011
160 4 0.9056 0.1989 0.7886
X-ray density (g/cm cub.) = 3.61
MU (1/cm) = 332.187 Mass attenuation coefficient (cm**2/g) = 92.135
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Na 2.88 8
2.4265 4
2.4265 4
2.5401 4
2.5401 4
2.4265 4
2.5401 4
2.5401 4
2.4265 4
2 Mg 2.52 6
2.0856 4
2.0856 4
2.0856 4
2.0856 4
2.0856 4
2.0856 4
3 V ,As ,Si 2.496 4
1.7086 4
1.7086 4
1.7086 4
1.7086 4
4 O 3.264 9
2.6629 4
2.9099 4
2.9512 4
2.8516 4
2.9478 4
2.9512 4
2.9478 4
2.8516 4
2.9664 4
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 1 2 8.754 17.508 0.099 83.41 24 80.5 357.2
2 2 2 0 10.122 20.243 0.114 61.85 12 100.8 207.6
3 3 2 1 13.443 26.886 0.151 34.16 48 72.3 236.4
4 4 0 0 14.391 28.781 0.161 29.55 6 441.7 952.9
5 4 2 0 16.133 32.266 0.18 23.12 24 490.2 3672.7
6 3 3 2 16.943 33.887 0.189 20.79 24 211.9 617.2
7 2 2 4 17.721 35.442 0.198 18.85 24 252.3 793.3
8 4 3 1 18.47 36.941 0.206 17.21 48 125.1 356.3
9 5 2 1 19.896 39.792 0.221 14.6 48 52.0 52.3
10 4 4 0 20.578 41.155 0.228 13.55 12 177.4 140.9
11 1 1 6 22.52 45.041 0.249 11.06 24 118.5 102.8
12 5 3 2 22.52 45.041 0.249 11.06 48 59.1 51.0
13 6 2 0 23.139 46.278 0.255 10.41 24 10.0 0.7
14 5 4 1 23.745 47.49 0.261 9.81 48 23.4 7.1
15 6 3 1 24.923 49.846 0.274 8.79 48 80.1 74.6
16 4 4 4 25.497 50.994 0.279 8.35 8 582.4 624.0
17 5 4 3 26.062 52.124 0.285 7.94 48 36.2 13.7
18 6 4 0 26.618 53.237 0.291 7.57 24 487.6 1189.6
19 3 3 6 27.167 54.333 0.296 7.22 24 9.4 0.4
20 5 5 2 27.167 54.333 0.296 7.22 24 13.7 0.9
21 7 2 1 27.167 54.333 0.296 7.22 48 45.4 19.7
22 6 4 2 27.707 55.415 0.302 6.91 48 390.1 1390.2
23 6 5 1 29.29 58.58 0.318 6.09 48 40.6 13.3
24 7 3 2 29.29 58.58 0.318 6.09 48 79.3 50.6
25 8 0 0 29.806 59.611 0.323 5.86 6 586.5 333.1
26 7 4 1 30.316 60.632 0.328 5.64 48 73.5 40.3
27 8 2 0 30.821 61.642 0.333 5.44 24 38.0 5.2
28 6 5 3 31.321 62.643 0.337 5.25 48 119.1 98.5
29 2 2 8 31.817 63.635 0.342 5.07 24 36.2 4.4
30 6 6 0 31.817 63.635 0.342 5.07 12 113.5 21.6
31 7 4 3 32.309 64.618 0.347 4.9 48 36.5 8.6
32 8 3 1 32.309 64.618 0.347 4.9 48 19.1 2.4
33 7 5 2 33.281 66.561 0.356 4.6 48 97.9 58.3
34 8 4 0 33.761 67.522 0.361 4.46 24 318.5 299.3
35 8 4 2 34.712 69.424 0.37 4.21 48 366.2 747.3
36 5 5 6 35.183 70.367 0.374 4.1 24 4.6 0.1
37 7 6 1 35.183 70.367 0.374 4.1 48 127.2 87.8
38 9 2 1 35.183 70.367 0.374 4.1 48 38.6 8.1
39 6 6 4 35.652 71.303 0.378 3.99 24 279.0 205.5
40 7 5 4 36.117 72.235 0.383 3.89 48 78.3 31.5
41 8 5 1 36.117 72.235 0.383 3.89 48 74.1 28.3
42 7 6 3 37.042 74.084 0.391 3.71 48 37.6 7.0
43 9 3 2 37.042 74.084 0.391 3.71 48 12.5 0.8
44 4 4 8 37.501 75.002 0.395 3.63 24 35.5 3.0
45 8 5 3 37.958 75.916 0.399 3.55 48 97.9 45.0
46 9 4 1 37.958 75.916 0.399 3.55 48 100.1 47.1
47 8 6 0 38.413 76.826 0.403 3.48 24 9.6 0.2
48 1 1 10 38.866 77.733 0.407 3.41 24 96.1 20.8
49 7 7 2 38.866 77.733 0.407 3.41 24 4.8 0.1
50 8 6 2 39.318 78.637 0.411 3.34 48 121.2 65.0
51 10 2 0 39.318 78.637 0.411 3.34 24 190.1 79.9
52 9 4 3 39.769 79.538 0.415 3.28 48 64.4 18.0
53 7 6 5 40.666 81.332 0.423 3.18 48 11.7 0.6
54 9 5 2 40.666 81.332 0.423 3.18 48 60.6 15.4
55 10 3 1 40.666 81.332 0.423 3.18 48 38.1 6.1
56 8 7 1 41.559 83.118 0.431 3.08 48 14.5 0.9
57 8 6 4 42.004 84.009 0.434 3.04 48 315.1 398.9
58 10 4 0 42.004 84.009 0.434 3.04 24 348.6 244.1
59 3 3 10 42.449 84.898 0.438 3.0 24 6.4 0.1
60 9 6 1 42.449 84.898 0.438 3.0 48 34.6 4.8
61 10 4 2 42.893 85.785 0.442 2.96 48 291.0 331.8
62 8 7 3 43.336 86.672 0.445 2.93 48 48.3 9.0
63 9 5 4 43.336 86.672 0.445 2.93 48 22.5 2.0
64 9 6 3 44.222 88.443 0.453 2.87 48 11.3 0.5
65 10 5 1 44.222 88.443 0.453 2.87 48 22.1 1.9
66 11 2 1 44.222 88.443 0.453 2.87 48 26.5 2.7
67 8 8 0 44.664 89.328 0.456 2.85 12 601.1 339.9
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 1 2 8.754 17.508 5.0612 357.2 9.7 9.8 5.6
2 2 2 0 10.122 20.243 4.38313 207.6 5.7 5.7 5.6
3 3 2 1 13.443 26.886 3.31334 236.4 6.4 6.5 5.6
4 4 0 0 14.391 28.781 3.09934 952.9 25.9 26.0 5.6
5 4 2 0 16.133 32.266 2.77214 3672.7 100.0 100.0 5.6
6 3 3 2 16.943 33.887 2.64313 617.2 16.8 16.8 5.7
7 2 2 4 17.721 35.442 2.5306 793.3 21.6 21.5 5.7
8 4 3 1 18.47 36.941 2.43132 356.3 9.7 9.7 5.7
9 5 2 1 19.896 39.792 2.26344 52.3 1.4 1.4 5.7
10 4 4 0 20.578 41.155 2.19157 140.9 3.8 3.8 5.7
11 1 1 6 22.52 45.041 2.01112 153.8 4.2 4.1 5.7
12 6 3 1 24.923 49.846 1.82789 74.6 2.0 2.0 5.7
13 4 4 4 25.497 50.994 1.78941 624.0 17.0 16.7 5.8
14 6 4 0 26.618 53.237 1.71921 1189.6 32.4 31.7 5.8
15 6 4 2 27.707 55.415 1.65667 1390.2 37.9 36.9 5.8
16 7 3 2 29.29 58.58 1.57447 63.9 1.7 1.7 5.8
17 8 0 0 29.806 59.611 1.54967 333.1 9.1 8.8 5.8
18 7 4 1 30.316 60.632 1.52601 40.3 1.1 1.1 5.8
19 6 5 3 31.321 62.643 1.48177 98.5 2.7 2.6 5.8
20 7 5 2 33.281 66.561 1.40373 58.3 1.6 1.5 5.9
21 8 4 0 33.761 67.522 1.38607 299.3 8.1 7.8 5.9
22 8 4 2 34.712 69.424 1.35266 747.3 20.3 19.4 5.9
23 7 6 1 35.183 70.367 1.33684 95.8 2.6 2.5 5.9
24 6 6 4 35.652 71.303 1.32156 205.5 5.6 5.3 5.9
25 7 5 4 36.117 72.235 1.3068 59.8 1.6 1.5 5.9
26 9 4 1 37.958 75.916 1.25232 92.1 2.5 2.4 6.0
27 10 2 0 39.318 78.637 1.21566 144.8 3.9 3.7 6.0
28 8 6 4 42.004 84.009 1.15107 643.0 17.5 16.2 6.1
29 10 4 2 42.893 85.785 1.13172 331.8 9.0 8.3 6.1
30 8 8 0 44.664 89.328 1.09578 339.9 9.3 8.4 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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