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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BERZELIITE
6, t-garnet, s-berzeliite
NaCa(2)Mg(2)[(As,V)O(4)](3)
Cubic I a3d Z = 8
R =0.0251 NR =348
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: $Ca2.05 Na0.95 Mg2.0 As2.35 V0.60 Si0.05 O12$
R: Locality - Arsenatnaya fumarole, Tolbachik volcano, Kamchatka, Russia.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.3609 alpha = 90.0
b = 12.3609 beta = 90.0
c = 12.3609 gamma = 90.0
Unit cell volume (cub. angs.) = 1888.66
Molar volume ( cub.cm/mol.) = 142.2
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 = 0.68, Na = 0.32
2 0.0 0.0 0.0 0.0 Mg = 1.00
3 0.375 0.0 0.25 0.0 As = 0.78, V = 0.2 , Si = 0.02
4 0.0386 0.0509 0.6561 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 0.0509 0.6561
5 1 0.875 0.0 0.75
6 3 0.625 0.0 0.75
7 4 0.9614 0.9491 0.3439
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 0.6991 0.2886 0.4061
18 4 0.4614 0.9491 0.1561
19 4 0.8009 0.7114 0.9061
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 0.8009 0.2114 0.0939
27 4 0.5386 0.0509 0.8439
28 4 0.6991 0.7886 0.5939
29 2 0.0 0.0 0.5
30 4 0.9614 0.0509 0.1561
31 4 0.0386 0.9491 0.8439
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 0.3009 0.2886 0.9061
40 4 0.5386 0.9491 0.6561
41 4 0.1991 0.7114 0.4061
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 0.1991 0.2114 0.5939
47 4 0.4614 0.0509 0.3439
48 4 0.3009 0.7886 0.0939
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 0.4491 0.8439
53 1 0.625 0.5 0.75
54 3 0.875 0.5 0.75
55 4 0.5386 0.5509 0.1561
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 0.5509 0.3439
60 1 0.875 0.5 0.25
61 3 0.625 0.5 0.25
62 4 0.9614 0.4491 0.6561
63 2 0.5 0.5 0.0
64 4 0.5386 0.4491 0.3439
65 4 0.4614 0.5509 0.6561
66 2 0.0 0.5 0.5
67 4 0.9614 0.5509 0.8439
68 4 0.0386 0.4491 0.1561
69 1 0.0 0.25 0.125
70 3 0.0 0.25 0.375
71 4 0.0509 0.6561 0.0386
72 4 0.6561 0.0386 0.0509
73 1 0.0 0.75 0.875
74 3 0.0 0.75 0.625
75 4 0.9491 0.3439 0.9614
76 4 0.3439 0.9614 0.9491
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 0.4061 0.6991
82 4 0.4061 0.6991 0.2886
83 4 0.9491 0.1561 0.4614
84 4 0.1561 0.4614 0.9491
85 4 0.7114 0.9061 0.8009
86 4 0.9061 0.8009 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 0.0939 0.8009
92 4 0.0939 0.8009 0.2114
93 4 0.0509 0.8439 0.5386
94 4 0.8439 0.5386 0.0509
95 4 0.7886 0.5939 0.6991
96 4 0.5939 0.6991 0.7886
97 4 0.0509 0.1561 0.9614
98 4 0.1561 0.9614 0.0509
99 4 0.9491 0.8439 0.0386
100 4 0.8439 0.0386 0.9491
101 1 0.5 0.25 0.375
102 3 0.5 0.25 0.625
103 4 0.2886 0.9061 0.3009
104 4 0.9061 0.3009 0.2886
105 4 0.9491 0.6561 0.5386
106 4 0.6561 0.5386 0.9491
107 4 0.7114 0.4061 0.1991
108 4 0.4061 0.1991 0.7114
109 1 0.5 0.25 0.875
110 3 0.5 0.25 0.125
111 4 0.2114 0.5939 0.1991
112 4 0.5939 0.1991 0.2114
113 4 0.0509 0.3439 0.4614
114 4 0.3439 0.4614 0.0509
115 4 0.7886 0.0939 0.3009
116 4 0.0939 0.3009 0.7886
117 4 0.4491 0.8439 0.4614
118 4 0.8439 0.4614 0.4491
119 4 0.5509 0.1561 0.5386
120 4 0.1561 0.5386 0.5509
121 4 0.5509 0.3439 0.0386
122 4 0.3439 0.0386 0.5509
123 4 0.4491 0.6561 0.9614
124 4 0.6561 0.9614 0.4491
125 4 0.4491 0.3439 0.5386
126 4 0.3439 0.5386 0.4491
127 4 0.5509 0.6561 0.4614
128 4 0.6561 0.4614 0.5509
129 4 0.5509 0.8439 0.9614
130 4 0.8439 0.9614 0.5509
131 4 0.4491 0.1561 0.0386
132 4 0.1561 0.0386 0.4491
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3009 0.2114 0.4061
136 4 0.1991 0.7886 0.9061
137 4 0.1991 0.2886 0.0939
138 4 0.3009 0.7114 0.5939
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6991 0.2114 0.9061
142 4 0.8009 0.7886 0.4061
143 4 0.8009 0.2886 0.5939
144 4 0.6991 0.7114 0.0939
145 4 0.7114 0.0939 0.6991
146 4 0.5939 0.8009 0.2886
147 4 0.2886 0.5939 0.8009
148 4 0.0939 0.6991 0.7114
149 4 0.7886 0.4061 0.8009
150 4 0.9061 0.6991 0.2114
151 4 0.2114 0.9061 0.6991
152 4 0.4061 0.8009 0.7886
153 4 0.7114 0.5939 0.3009
154 4 0.0939 0.1991 0.2886
155 4 0.2886 0.0939 0.1991
156 4 0.5939 0.3009 0.7114
157 4 0.7886 0.9061 0.1991
158 4 0.4061 0.3009 0.2114
159 4 0.2114 0.4061 0.3009
160 4 0.9061 0.1991 0.7886
X-ray density (g/cm cub.) = 3.88
MU (1/cm) = 280.128 Mass attenuation coefficient (cm**2/g) = 72.173
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Na 2.88 8
2.4151 4
2.4151 4
2.536 4
2.536 4
2.4151 4
2.536 4
2.536 4
2.4151 4
2 Mg 2.52 6
2.0852 4
2.0852 4
2.0852 4
2.0852 4
2.0852 4
2.0852 4
3 As ,V ,Si 2.496 4
1.698 4
1.698 4
1.698 4
1.698 4
4 O 3.264 9
2.6403 4
2.9088 4
2.9512 4
2.8367 4
2.9466 4
2.9512 4
2.9466 4
2.8367 4
2.9526 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 8.78 17.56 0.099 82.9 24 131.0 956.9
2 2 2 0 10.152 20.303 0.114 61.47 12 147.3 448.5
3 3 2 1 13.483 26.967 0.151 33.94 48 117.7 632.4
4 4 0 0 14.434 28.868 0.162 29.36 6 484.1 1157.4
5 4 2 0 16.182 32.363 0.181 22.97 24 565.5 4943.1
6 3 3 2 16.995 33.99 0.19 20.65 24 252.2 884.0
7 2 2 4 17.775 35.55 0.198 18.73 24 288.4 1047.7
8 4 3 1 18.527 37.054 0.206 17.1 48 124.9 359.2
9 5 2 1 19.957 39.914 0.222 14.5 48 13.3 3.5
10 4 4 0 20.641 41.282 0.229 13.46 12 209.9 199.4
11 1 1 6 22.59 45.181 0.249 10.99 24 81.4 48.9
12 5 3 2 22.59 45.181 0.249 10.99 48 23.3 8.0
13 6 2 0 23.211 46.422 0.256 10.33 24 20.9 3.0
14 5 4 1 23.819 47.638 0.262 9.75 48 23.4 7.2
15 6 3 1 25.002 50.003 0.274 8.73 48 112.9 149.6
16 4 4 4 25.578 51.156 0.28 8.29 8 675.4 848.0
17 5 4 3 26.145 52.289 0.286 7.88 48 34.6 12.7
18 6 4 0 26.703 53.406 0.292 7.51 24 547.4 1514.9
19 3 3 6 27.253 54.507 0.297 7.17 24 40.3 7.8
20 5 5 2 27.253 54.507 0.297 7.17 24 48.3 11.2
21 7 2 1 27.253 54.507 0.297 7.17 48 78.6 59.7
22 6 4 2 27.796 55.592 0.303 6.86 48 420.0 1628.1
23 6 5 1 29.385 58.77 0.319 6.05 48 73.9 44.5
24 7 3 2 29.385 58.77 0.319 6.05 48 111.8 101.7
25 8 0 0 29.903 59.805 0.324 5.82 6 671.8 441.4
26 7 4 1 30.415 60.829 0.329 5.6 48 74.8 42.1
27 8 2 0 30.922 61.844 0.334 5.4 24 37.5 5.1
28 6 5 3 31.424 62.848 0.338 5.21 48 152.3 162.7
29 2 2 8 31.922 63.844 0.343 5.03 24 66.9 15.1
30 6 6 0 31.922 63.844 0.343 5.03 12 141.5 33.9
31 7 4 3 32.416 64.832 0.348 4.87 48 35.1 8.1
32 8 3 1 32.416 64.832 0.348 4.87 48 19.2 2.4
33 7 5 2 33.392 66.783 0.357 4.57 48 127.5 100.0
34 8 4 0 33.874 67.748 0.362 4.43 24 344.0 352.9
35 8 4 2 34.829 69.659 0.371 4.19 48 422.4 1004.8
36 5 5 6 35.302 70.605 0.375 4.07 24 34.9 3.3
37 7 6 1 35.302 70.605 0.375 4.07 48 157.6 136.2
38 9 2 1 35.302 70.605 0.375 4.07 48 67.8 25.2
39 6 6 4 35.773 71.546 0.379 3.97 24 306.4 250.7
40 7 5 4 36.241 72.481 0.384 3.87 48 78.1 31.7
41 8 5 1 36.241 72.481 0.384 3.87 48 74.1 28.6
42 7 6 3 37.169 74.339 0.392 3.69 48 67.7 22.7
43 9 3 2 37.169 74.339 0.392 3.69 48 42.1 8.8
44 4 4 8 37.63 75.261 0.396 3.61 24 63.8 9.9
45 8 5 3 38.09 76.179 0.4 3.53 48 97.7 45.3
46 9 4 1 38.09 76.179 0.4 3.53 48 99.4 46.9
47 8 6 0 38.547 77.094 0.405 3.46 24 10.4 0.2
48 1 1 10 39.003 78.006 0.409 3.39 24 126.6 36.5
49 7 7 2 39.003 78.006 0.409 3.39 24 26.1 1.5
50 8 6 2 39.457 78.914 0.413 3.33 48 147.5 97.3
51 10 2 0 39.457 78.914 0.413 3.33 24 214.8 103.2
52 9 4 3 39.91 79.819 0.416 3.27 48 64.7 18.4
53 7 6 5 40.812 81.623 0.424 3.16 48 18.7 1.5
54 9 5 2 40.812 81.623 0.424 3.16 48 88.9 33.6
55 10 3 1 40.812 81.623 0.424 3.16 48 66.1 18.6
56 8 7 1 41.709 83.418 0.432 3.07 48 13.5 0.8
57 8 6 4 42.157 84.313 0.436 3.02 48 366.1 545.4
58 10 4 0 42.157 84.313 0.436 3.02 24 399.7 325.1
59 3 3 10 42.604 85.207 0.439 2.99 24 33.9 2.3
60 9 6 1 42.604 85.207 0.439 2.99 48 64.0 16.4
61 10 4 2 43.05 86.1 0.443 2.95 48 315.8 395.8
62 8 7 3 43.496 86.991 0.447 2.92 48 48.5 9.2
63 9 5 4 43.496 86.991 0.447 2.92 48 24.5 2.3
64 9 6 3 44.386 88.773 0.454 2.86 48 40.1 6.2
65 10 5 1 44.386 88.773 0.454 2.86 48 51.8 10.3
66 11 2 1 44.386 88.773 0.454 2.86 48 55.0 11.6
67 8 8 0 44.831 89.663 0.458 2.84 12 677.5 438.1
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 8.78 17.56 5.04633 956.9 19.4 19.6 5.6
2 2 2 0 10.152 20.303 4.37025 448.5 9.1 9.2 5.6
3 3 2 1 13.483 26.967 3.3036 632.4 12.8 12.9 5.6
4 4 0 0 14.434 28.868 3.09023 1157.4 23.4 23.5 5.6
5 4 2 0 16.182 32.363 2.76399 4943.1 100.0 100.0 5.6
6 3 3 2 16.995 33.99 2.63536 884.0 17.9 17.9 5.7
7 2 2 4 17.775 35.55 2.52316 1047.7 21.2 21.1 5.7
8 4 3 1 18.527 37.054 2.42418 359.2 7.3 7.2 5.7
9 4 4 0 20.641 41.282 2.18512 199.4 4.0 4.0 5.7
10 1 1 6 22.59 45.181 2.00521 57.0 1.2 1.1 5.7
11 6 3 1 25.002 50.003 1.82252 149.6 3.0 3.0 5.7
12 4 4 4 25.578 51.156 1.78415 848.0 17.2 16.8 5.8
13 6 4 0 26.703 53.406 1.71415 1514.9 30.6 30.0 5.8
14 7 2 1 27.253 54.507 1.68211 78.8 1.6 1.6 5.8
15 6 4 2 27.796 55.592 1.6518 1628.1 32.9 32.1 5.8
16 7 3 2 29.385 58.77 1.56984 146.2 3.0 2.9 5.8
17 8 0 0 29.903 59.805 1.54512 441.4 8.9 8.7 5.8
18 6 5 3 31.424 62.848 1.47741 162.7 3.3 3.2 5.9
19 7 5 2 33.392 66.783 1.3996 100.0 2.0 1.9 5.9
20 8 4 0 33.874 67.748 1.38199 352.9 7.1 6.8 5.9
21 8 4 2 34.829 69.659 1.34869 1004.8 20.3 19.4 5.9
22 9 2 1 35.302 70.605 1.33291 164.7 3.3 3.2 5.9
23 6 6 4 35.773 71.546 1.31768 250.7 5.1 4.8 5.9
24 7 5 4 36.241 72.481 1.30296 60.3 1.2 1.2 5.9
25 9 4 1 38.09 76.179 1.24864 92.2 1.9 1.8 6.0
26 10 2 0 39.457 78.914 1.21209 200.5 4.1 3.8 6.0
27 10 3 1 40.812 81.623 1.17857 53.7 1.1 1.0 6.1
28 8 6 4 42.157 84.313 1.14768 870.5 17.6 16.3 6.1
29 10 4 2 43.05 86.1 1.12839 395.8 8.0 7.4 6.1
30 8 8 0 44.831 89.663 1.09256 438.1 8.9 8.1 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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