Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
PALENZONAITE
1
(Ca,Na)(3)Mn(2)V(3)O(12)
Cubic I a3d Z = 8
R =0.026
18 .8 .1997
Ref.Str.:
Basso R. (1987)
* Neues Jb. Miner., Mh., 136-144
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 12.534 alpha = 90.0
b = 12.534 beta = 90.0
c = 12.534 gamma = 90.0
Unit cell volume (cub. angs.) = 1969.11
Molar volume ( cub.cm/mol.) = 148.26
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.25 0.125 0.0 Ca = 0.75, Na = 0.25
2 0.0 0.0 0.0 0.0 Mn = 1.00
3 0.0 0.25 0.375 0.0 V = 1.00
4 0.0385 0.0539 0.6578 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.25 0.125
2 2 0.0 0.0 0.0
3 3 0.0 0.25 0.375
4 4 0.0385 0.0539 0.6578
5 1 0.0 0.75 0.875
6 3 0.0 0.75 0.625
7 4 0.9615 0.9461 0.3422
8 1 0.5 0.25 0.875
9 1 0.5 0.75 0.625
10 1 0.0 0.75 0.375
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 0.5 0.25 0.125
15 3 0.5 0.75 0.875
16 4 0.6961 0.2885 0.4078
17 4 0.4615 0.9461 0.1578
18 4 0.8039 0.7115 0.9078
19 1 0.0 0.25 0.625
20 1 0.5 0.25 0.375
21 1 0.5 0.75 0.125
22 4 0.8039 0.2115 0.0922
23 4 0.5385 0.0539 0.8422
24 4 0.6961 0.7885 0.5922
25 2 0.0 0.0 0.5
26 3 0.0 0.25 0.875
27 4 0.9615 0.0539 0.1578
28 3 0.0 0.75 0.125
29 4 0.0385 0.9461 0.8422
30 2 0.25 0.25 0.25
31 2 0.5 0.0 0.0
32 2 0.25 0.75 0.75
33 3 0.5 0.25 0.625
34 3 0.5 0.75 0.375
35 4 0.3039 0.2885 0.9078
36 4 0.5385 0.9461 0.6578
37 4 0.1961 0.7115 0.4078
38 4 0.1961 0.2115 0.5922
39 4 0.4615 0.0539 0.3422
40 4 0.3039 0.7885 0.0922
41 2 0.5 0.5 0.5
42 4 0.4615 0.4461 0.8422
43 4 0.5385 0.5539 0.1578
44 2 0.0 0.5 0.0
45 4 0.0385 0.5539 0.3422
46 4 0.9615 0.4461 0.6578
47 2 0.5 0.5 0.0
48 4 0.5385 0.4461 0.3422
49 4 0.4615 0.5539 0.6578
50 2 0.0 0.5 0.5
51 4 0.9615 0.5539 0.8422
52 4 0.0385 0.4461 0.1578
53 1 0.25 0.125 0.0
54 1 0.125 0.0 0.25
55 3 0.25 0.375 0.0
56 3 0.375 0.0 0.25
57 4 0.0539 0.6578 0.0385
58 4 0.6578 0.0385 0.0539
59 1 0.75 0.875 0.0
60 1 0.875 0.0 0.75
61 3 0.75 0.625 0.0
62 3 0.625 0.0 0.75
63 4 0.9461 0.3422 0.9615
64 4 0.3422 0.9615 0.9461
65 1 0.25 0.875 0.5
66 1 0.875 0.5 0.25
67 1 0.75 0.625 0.5
68 1 0.625 0.5 0.75
69 1 0.75 0.375 0.0
70 1 0.375 0.0 0.75
71 3 0.25 0.125 0.5
72 3 0.125 0.5 0.25
73 3 0.75 0.875 0.5
74 3 0.875 0.5 0.75
75 4 0.2885 0.4078 0.6961
76 4 0.4078 0.6961 0.2885
77 4 0.9461 0.1578 0.4615
78 4 0.1578 0.4615 0.9461
79 4 0.7115 0.9078 0.8039
80 4 0.9078 0.8039 0.7115
81 1 0.25 0.625 0.0
82 1 0.625 0.0 0.25
83 1 0.25 0.375 0.5
84 1 0.375 0.5 0.25
85 1 0.75 0.125 0.5
86 1 0.125 0.5 0.75
87 4 0.2115 0.0922 0.8039
88 4 0.0922 0.8039 0.2115
89 4 0.0539 0.8422 0.5385
90 4 0.8422 0.5385 0.0539
91 4 0.7885 0.5922 0.6961
92 4 0.5922 0.6961 0.7885
93 3 0.25 0.875 0.0
94 3 0.875 0.0 0.25
95 4 0.0539 0.1578 0.9615
96 4 0.1578 0.9615 0.0539
97 3 0.75 0.125 0.0
98 3 0.125 0.0 0.75
99 4 0.9461 0.8422 0.0385
100 4 0.8422 0.0385 0.9461
101 3 0.25 0.625 0.5
102 3 0.625 0.5 0.25
103 3 0.75 0.375 0.5
104 3 0.375 0.5 0.75
105 4 0.2885 0.9078 0.3039
106 4 0.9078 0.3039 0.2885
107 4 0.9461 0.6578 0.5385
108 4 0.6578 0.5385 0.9461
109 4 0.7115 0.4078 0.1961
110 4 0.4078 0.1961 0.7115
111 4 0.2115 0.5922 0.1961
112 4 0.5922 0.1961 0.2115
113 4 0.0539 0.3422 0.4615
114 4 0.3422 0.4615 0.0539
115 4 0.7885 0.0922 0.3039
116 4 0.0922 0.3039 0.7885
117 4 0.4461 0.8422 0.4615
118 4 0.8422 0.4615 0.4461
119 4 0.5539 0.1578 0.5385
120 4 0.1578 0.5385 0.5539
121 4 0.5539 0.3422 0.0385
122 4 0.3422 0.0385 0.5539
123 4 0.4461 0.6578 0.9615
124 4 0.6578 0.9615 0.4461
125 4 0.4461 0.3422 0.5385
126 4 0.3422 0.5385 0.4461
127 4 0.5539 0.6578 0.4615
128 4 0.6578 0.4615 0.5539
129 4 0.5539 0.8422 0.9615
130 4 0.8422 0.9615 0.5539
131 4 0.4461 0.1578 0.0385
132 4 0.1578 0.0385 0.4461
133 2 0.25 0.25 0.75
134 2 0.25 0.75 0.25
135 4 0.3039 0.2115 0.4078
136 4 0.1961 0.7885 0.9078
137 4 0.1961 0.2885 0.0922
138 4 0.3039 0.7115 0.5922
139 2 0.75 0.25 0.25
140 2 0.75 0.75 0.75
141 4 0.6961 0.2115 0.9078
142 4 0.8039 0.7885 0.4078
143 4 0.8039 0.2885 0.5922
144 4 0.6961 0.7115 0.0922
145 4 0.7115 0.0922 0.6961
146 4 0.5922 0.8039 0.2885
147 4 0.2885 0.5922 0.8039
148 4 0.0922 0.6961 0.7115
149 4 0.7885 0.4078 0.8039
150 4 0.9078 0.6961 0.2115
151 4 0.2115 0.9078 0.6961
152 4 0.4078 0.8039 0.7885
153 4 0.7115 0.5922 0.3039
154 4 0.0922 0.1961 0.2885
155 4 0.2885 0.0922 0.1961
156 4 0.5922 0.3039 0.7115
157 4 0.7885 0.9078 0.1961
158 4 0.4078 0.3039 0.2115
159 4 0.2115 0.4078 0.3039
160 4 0.9078 0.1961 0.7885
X-ray density (g/cm cub.) = 3.79
MU (1/cm) = 568.254 Mass attenuation coefficient (cm**2/g) = 149.897
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca ,Na 2.88 8
2.5384 4
2.5384 4
2.5384 4
2.4478 4
2.4478 4
2.4478 4
2.5384 4
2.4478 4
2 Mn 2.724 6
2.145 4
2.145 4
2.145 4
2.145 4
2.145 4
2.145 4
3 V 2.496 4
1.7226 4
1.7226 4
1.7226 4
1.7226 4
4 O 3.264 9
2.6772 4
2.9121 4
3.0151 4
2.8785 4
3.0519 4
3.0151 4
3.0519 4
2.8785 4
2.923 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 8.658 17.316 0.098 85.32 24 49.1 127.2
2 2 2 0 10.01 20.02 0.113 63.28 12 91.1 162.6
3 3 2 1 13.294 26.588 0.149 34.97 48 46.7 94.6
4 4 0 0 14.23 28.461 0.16 30.27 6 583.3 1593.4
5 4 2 0 15.952 31.905 0.178 23.69 24 444.2 2893.1
6 3 3 2 16.753 33.507 0.187 21.31 24 199.2 523.1
7 2 2 4 17.522 35.044 0.195 19.32 24 398.2 1896.5
8 4 3 1 18.262 36.524 0.203 17.65 48 126.2 347.9
9 5 2 1 19.67 39.34 0.218 14.98 48 73.4 99.9
10 4 4 0 20.343 40.686 0.226 13.9 12 8.1 0.3
11 1 1 6 22.262 44.523 0.246 11.36 24 135.9 129.9
12 5 3 2 22.262 44.523 0.246 11.36 48 80.7 91.5
13 6 2 0 22.872 45.744 0.252 10.68 24 163.9 177.7
14 5 4 1 23.47 46.941 0.259 10.08 48 29.9 11.2
15 6 3 1 24.633 49.267 0.271 9.03 48 55.6 34.5
16 4 4 4 25.2 50.399 0.276 8.57 8 393.4 273.8
17 5 4 3 25.757 51.514 0.282 8.16 48 29.2 8.6
18 6 4 0 26.306 52.611 0.288 7.77 24 470.6 1065.8
19 3 3 6 26.847 53.693 0.293 7.42 24 15.9 1.2
20 5 5 2 26.847 53.693 0.293 7.42 24 6.7 0.2
21 7 2 1 26.847 53.693 0.293 7.42 48 15.9 2.3
22 6 4 2 27.38 54.76 0.299 7.1 48 502.7 2220.0
23 6 5 1 28.94 57.881 0.314 6.26 48 32.6 8.2
24 7 3 2 28.94 57.881 0.314 6.26 48 59.7 27.6
25 8 0 0 29.449 58.897 0.319 6.02 6 639.4 380.8
26 7 4 1 29.951 59.903 0.324 5.79 48 71.4 36.6
27 8 2 0 30.449 60.898 0.329 5.59 24 44.7 6.9
28 6 5 3 30.942 61.884 0.334 5.39 48 101.3 68.5
29 2 2 8 31.431 62.861 0.338 5.21 24 88.1 25.0
30 6 6 0 31.431 62.861 0.338 5.21 12 1.2 0.0
31 7 4 3 31.915 63.83 0.343 5.04 48 37.4 8.7
32 8 3 1 31.915 63.83 0.343 5.04 48 26.5 4.4
33 7 5 2 32.872 65.743 0.352 4.72 48 79.5 37.0
34 8 4 0 33.345 66.689 0.357 4.58 24 408.2 472.6
35 8 4 2 34.281 68.561 0.366 4.32 48 340.9 622.3
36 5 5 6 34.744 69.488 0.37 4.21 24 24.2 1.5
37 7 6 1 34.744 69.488 0.37 4.21 48 114.1 67.8
38 9 2 1 34.744 69.488 0.37 4.21 48 25.7 3.4
39 6 6 4 35.205 70.41 0.374 4.1 24 365.0 337.8
40 7 5 4 35.663 71.326 0.378 3.99 48 81.3 32.7
41 8 5 1 35.663 71.326 0.378 3.99 48 73.5 26.7
42 7 6 3 36.572 73.144 0.387 3.8 48 18.3 1.6
43 9 3 2 36.572 73.144 0.387 3.8 48 1.4 0.0
44 4 4 8 37.023 74.046 0.391 3.72 24 77.1 13.7
45 8 5 3 37.472 74.944 0.395 3.63 48 92.1 38.2
46 9 4 1 37.472 74.944 0.395 3.63 48 94.8 40.4
47 8 6 0 37.919 75.839 0.399 3.56 24 14.6 0.5
48 1 1 10 38.365 76.73 0.403 3.49 24 83.5 15.1
49 7 7 2 38.365 76.73 0.403 3.49 24 14.4 0.4
50 8 6 2 38.809 77.618 0.407 3.42 48 12.8 0.7
51 10 2 0 38.809 77.618 0.407 3.42 24 70.6 10.6
52 9 4 3 39.251 78.502 0.411 3.35 48 75.6 23.8
53 7 6 5 40.132 80.264 0.418 3.24 48 30.2 3.7
54 9 5 2 40.132 80.264 0.418 3.24 48 44.9 8.1
55 10 3 1 40.132 80.264 0.418 3.24 48 23.5 2.2
56 8 7 1 41.008 82.016 0.426 3.14 48 15.9 1.0
57 8 6 4 41.444 82.889 0.43 3.09 48 284.2 309.2
58 10 4 0 41.444 82.889 0.43 3.09 24 322.4 198.9
59 3 3 10 41.88 83.76 0.433 3.05 24 26.1 1.3
60 9 6 1 41.88 83.76 0.433 3.05 48 28.8 3.1
61 10 4 2 42.315 84.63 0.437 3.01 48 372.7 517.6
62 8 7 3 42.75 85.499 0.441 2.97 48 36.9 5.0
63 9 5 4 42.75 85.499 0.441 2.97 48 26.0 2.5
64 9 6 3 43.617 87.234 0.448 2.91 48 2.5 0.0
65 10 5 1 43.617 87.234 0.448 2.91 48 6.4 0.1
66 11 2 1 43.617 87.234 0.448 2.91 48 7.4 0.2
67 8 8 0 44.05 88.1 0.451 2.88 12 669.7 399.9
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 8.658 17.316 5.11698 127.2 4.4 4.4 5.6
2 2 2 0 10.01 20.02 4.43144 162.6 5.6 5.7 5.6
3 3 2 1 13.294 26.588 3.34985 94.6 3.3 3.3 5.6
4 4 0 0 14.23 28.461 3.1335 1593.4 55.1 55.2 5.6
5 4 2 0 15.952 31.905 2.80269 2893.1 100.0 100.0 5.6
6 3 3 2 16.753 33.507 2.67226 523.1 18.1 18.1 5.7
7 2 2 4 17.522 35.044 2.55849 1896.5 65.6 65.4 5.7
8 4 3 1 18.262 36.524 2.45812 347.9 12.0 12.0 5.7
9 5 2 1 19.67 39.34 2.28838 99.9 3.5 3.4 5.7
10 1 1 6 22.262 44.523 2.03328 221.4 7.7 7.6 5.7
11 6 2 0 22.872 45.744 1.9818 177.7 6.1 6.1 5.7
12 6 3 1 24.633 49.267 1.84804 34.5 1.2 1.2 5.7
13 4 4 4 25.2 50.399 1.80913 273.8 9.5 9.3 5.8
14 6 4 0 26.306 52.611 1.73815 1065.8 36.8 36.0 5.8
15 6 4 2 27.38 54.76 1.67493 2220.0 76.7 74.9 5.8
16 7 3 2 28.94 57.881 1.59182 35.8 1.2 1.2 5.8
17 8 0 0 29.449 58.897 1.56675 380.8 13.2 12.8 5.8
18 7 4 1 29.951 59.903 1.54283 36.6 1.3 1.2 5.8
19 6 5 3 30.942 61.884 1.4981 68.5 2.4 2.3 5.8
20 7 5 2 32.872 65.743 1.4192 37.0 1.3 1.2 5.9
21 8 4 0 33.345 66.689 1.40134 472.6 16.3 15.7 5.9
22 8 4 2 34.281 68.561 1.36757 622.3 21.5 20.5 5.9
23 9 2 1 34.744 69.488 1.35158 72.8 2.5 2.4 5.9
24 6 6 4 35.205 70.41 1.33613 337.8 11.7 11.1 5.9
25 7 5 4 35.663 71.326 1.3212 59.4 2.1 2.0 5.9
26 9 4 1 37.472 74.944 1.26613 78.6 2.7 2.6 6.0
27 8 6 4 41.444 82.889 1.16375 508.1 17.6 16.3 6.1
28 10 4 2 42.315 84.63 1.14419 517.6 17.9 16.5 6.1
29 8 8 0 44.05 88.1 1.10786 399.9 13.8 12.7 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)
|