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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HEFTETJERNITE
1
[Sc(0.5)Sn(0.2)Mn(0.18)Fe(0.07)Ti(0.05)][Ta(0.58)Nb(0.42)]O(4)
Monoclinic P 2/c Z = 2
P2/c
8 .7 .10
Ref.Str.:
Kolitsch U., Kristiansen R., Raade G., Tillmanns E. (2010)
* Eur. J. Mineral., 22,309-316
R: from the Heftetjern pegmatite, Tordal, Norway.
See U(ij) in the original. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.784 alpha = 90.0
b = 5.693 beta = 91.15
c = 5.12 gamma = 90.0
Unit cell volume (cub. angs.) = 139.42
Molar volume ( cub.cm/mol.) = 41.99
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.5 0.6739 0.25 0.0 Sc = 0.5 , Sn = 0.2 , Mn = 0.3
2 0.0 0.1754 0.25 0.0 Ta = 0.58, Nb = 0.42
3 0.2197 0.1076 0.9325 0.0 O = 1.00
4 0.2644 0.3845 0.4067 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.5 0.6739 0.25
2 2 0.0 0.1754 0.25
3 3 0.2197 0.1076 0.9325
4 4 0.2644 0.3845 0.4067
5 3 0.7803 0.1076 0.5675
6 4 0.7356 0.3845 0.0933
7 1 0.5 0.3261 0.75
8 2 0.0 0.8246 0.75
9 3 0.2197 0.8924 0.4325
10 4 0.2644 0.6155 0.9067
11 3 0.7803 0.8924 0.0675
12 4 0.7356 0.6155 0.5933
X-ray density (g/cm cub.) = 6.45
MU (1/cm) = 929.637 Mass attenuation coefficient (cm**2/g) = 144.23
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Sc ,Sn ,Mn 2.856 6
2.1598 4
2.1598 4
2.0661 3
2.0954 4
2.0661 3
2.0954 4
2 Ta ,Nb 2.436 6
1.9912 3
1.9026 4
1.9912 3
1.9026 4
2.1294 3
2.1294 3
3 O 3.264 11
2.8991 4
3.1307 4
2.7845 3
3.0286 4
2.9331 4
2.8381 3
2.8381 3
2.9026 4
2.813 4
3.0161 3
2.5408 3
4 O 3.264 12
3.1307 3
2.8991 3
3.0286 3
2.9331 3
2.7931 4
2.9684 4
2.9026 3
2.813 3
2.878 4
2.878 4
2.7636 4
3.0231 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 0 1 0 7.776 15.552 0.088 106.3 2 24.9 678.3
2 1 0 0 9.268 18.535 0.105 74.19 2 56.1 2406.4
3 0 1 1 11.675 23.35 0.131 45.95 4 49.6 2326.0
4 1 1 0 12.142 24.284 0.137 42.33 4 72.4 4572.4
5 1 1 -1 14.876 29.753 0.167 27.53 4 122.8 8544.0
6 1 1 1 15.099 30.199 0.169 26.67 4 122.8 8281.1
7 0 2 0 15.7 31.401 0.176 24.52 2 73.2 1351.0
8 0 0 2 17.515 35.029 0.195 19.34 2 110.6 2432.3
9 0 2 1 18.037 36.074 0.201 18.14 4 86.6 2800.9
10 1 2 0 18.355 36.71 0.204 17.45 4 28.5 292.5
11 2 0 0 18.789 37.579 0.209 16.58 2 89.8 1375.7
12 0 1 2 19.267 38.534 0.214 15.68 4 16.3 85.9
13 1 0 -2 19.784 39.567 0.22 14.79 2 80.9 996.6
14 1 0 2 20.131 40.262 0.223 14.23 2 10.4 16.0
15 1 2 -1 20.341 40.682 0.226 13.9 4 1.4 0.6
16 2 1 0 20.448 40.896 0.227 13.74 4 21.2 127.0
17 1 2 1 20.512 41.023 0.227 13.65 4 72.4 1471.3
18 1 1 -2 21.377 42.755 0.237 12.44 4 52.8 714.3
19 1 1 2 21.704 43.408 0.24 12.02 4 57.1 806.1
20 2 1 -1 22.198 44.397 0.245 11.43 4 32.9 254.2
21 2 1 1 22.515 45.031 0.249 11.07 4 45.0 460.8
22 0 2 2 23.874 47.747 0.263 9.69 4 75.1 1126.3
23 0 3 0 23.948 47.896 0.263 9.63 2 42.2 176.3
24 2 2 0 24.877 49.755 0.273 8.83 4 76.2 1056.1
25 0 3 1 25.652 51.304 0.281 8.23 4 6.8 7.9
26 1 2 -2 25.68 51.36 0.281 8.21 4 22.6 86.2
27 2 0 -2 25.873 51.745 0.283 8.07 2 137.6 1572.9
28 1 3 0 25.893 51.786 0.283 8.06 4 119.1 2353.0
29 1 2 2 25.964 51.929 0.284 8.01 4 31.9 167.8
30 2 2 -1 26.398 52.795 0.289 7.71 4 107.5 1834.0
31 2 0 2 26.436 52.872 0.289 7.69 2 132.3 1385.5
32 2 2 1 26.676 53.353 0.291 7.53 4 113.2 1984.5
33 2 1 -2 27.185 54.37 0.297 7.21 4 28.4 119.9
34 1 3 -1 27.441 54.882 0.299 7.06 4 21.8 68.9
35 1 3 1 27.577 55.154 0.301 6.98 4 17.7 45.1
36 2 1 2 27.73 55.46 0.302 6.9 4 16.9 40.6
37 0 1 3 28.117 56.233 0.306 6.68 4 37.9 197.7
38 3 0 0 28.89 57.78 0.314 6.28 2 38.6 96.4
39 1 1 -3 29.675 59.351 0.321 5.92 4 106.8 1387.7
40 1 1 3 30.063 60.125 0.325 5.75 4 96.8 1108.1
41 3 1 0 30.114 60.228 0.326 5.72 4 40.9 196.6
42 0 3 2 30.352 60.703 0.328 5.63 4 40.5 189.4
43 2 2 -2 30.895 61.79 0.333 5.41 4 61.1 415.0
44 2 3 0 31.21 62.42 0.336 5.29 4 43.4 204.6
45 2 2 2 31.399 62.797 0.338 5.22 4 61.8 410.6
46 3 1 -1 31.4 62.8 0.338 5.22 4 99.6 1065.0
47 0 2 3 31.757 63.514 0.342 5.09 4 115.3 1392.2
48 3 1 1 31.775 63.549 0.342 5.08 4 100.6 1058.0
49 1 3 -2 31.905 63.81 0.343 5.04 4 102.7 1093.1
50 1 3 2 32.153 64.306 0.345 4.95 4 108.0 1189.2
51 2 3 -1 32.532 65.064 0.349 4.83 4 15.2 23.1
52 0 4 0 32.766 65.532 0.351 4.76 2 59.6 173.6
53 2 3 1 32.778 65.555 0.351 4.75 4 3.1 1.0
54 1 2 -3 33.213 66.426 0.356 4.62 4 35.2 118.0
55 1 2 3 33.577 67.153 0.359 4.52 4 32.4 97.5
56 3 2 0 33.625 67.25 0.359 4.5 4 25.8 61.7
57 0 4 1 34.176 68.353 0.365 4.35 4 103.4 958.0
58 3 0 -2 34.336 68.673 0.366 4.31 2 23.4 24.2
59 1 4 0 34.379 68.758 0.367 4.3 4 12.1 12.9
60 2 1 -3 34.45 68.9 0.367 4.28 4 38.0 126.9
61 3 2 -1 34.84 69.68 0.371 4.18 4 53.6 247.0
62 3 0 2 35.051 70.102 0.373 4.13 2 63.6 171.9
63 2 1 3 35.163 70.327 0.374 4.11 4 36.4 112.1
64 3 2 1 35.196 70.392 0.374 4.1 4 12.5 13.2
65 3 1 -2 35.454 70.908 0.377 4.04 4 53.5 238.2
66 1 4 -1 35.7 71.399 0.379 3.98 4 46.2 174.7
67 1 4 1 35.817 71.635 0.38 3.96 4 31.2 79.2
68 3 1 2 36.159 72.318 0.383 3.89 4 48.5 188.4
69 2 3 -2 36.582 73.164 0.387 3.8 4 42.3 139.7
70 0 0 4 37.006 74.013 0.391 3.72 2 90.1 310.6
71 2 3 2 37.047 74.093 0.391 3.71 4 36.6 102.2
72 0 3 3 37.379 74.758 0.394 3.65 4 6.7 3.3
73 2 2 -3 37.756 75.513 0.397 3.58 4 59.7 263.1
74 0 1 4 38.092 76.184 0.4 3.53 4 22.5 36.8
75 0 4 2 38.262 76.524 0.402 3.5 4 18.8 25.4
76 1 0 -4 38.312 76.624 0.402 3.49 2 18.8 12.7
77 2 2 3 38.445 76.89 0.404 3.47 4 55.9 223.7
78 3 2 -2 38.727 77.453 0.406 3.43 4 25.5 45.7
79 1 3 -3 38.737 77.475 0.406 3.43 4 7.5 4.0
80 1 0 4 38.77 77.539 0.406 3.42 2 59.3 124.0
81 2 4 0 39.036 78.071 0.409 3.38 4 8.9 5.5
82 1 3 3 39.079 78.159 0.409 3.38 4 17.3 20.8
83 3 3 0 39.125 78.25 0.41 3.37 4 91.8 584.9
84 1 1 -4 39.386 78.771 0.412 3.34 4 40.8 114.0
85 3 2 2 39.41 78.82 0.412 3.33 4 19.5 26.1
86 1 4 -2 39.668 79.336 0.414 3.3 4 27.8 52.4
87 1 1 4 39.84 79.679 0.416 3.28 4 45.9 141.7
88 1 4 2 39.894 79.789 0.416 3.27 4 8.8 5.2
89 4 0 0 40.104 80.208 0.418 3.24 2 115.8 447.1
90 2 4 -1 40.243 80.485 0.419 3.22 4 89.4 530.6
91 3 3 -1 40.275 80.55 0.42 3.22 4 10.9 7.9
92 2 4 1 40.468 80.937 0.421 3.2 4 86.7 494.4
93 3 3 1 40.614 81.227 0.423 3.18 4 11.5 8.7
94 4 1 0 41.165 82.33 0.427 3.12 4 15.2 14.9
95 0 2 4 41.295 82.59 0.428 3.11 4 57.1 208.2
96 3 1 -3 41.944 83.887 0.434 3.04 4 75.4 355.8
97 4 1 -1 42.247 84.494 0.436 3.02 4 41.7 107.7
98 1 2 -4 42.565 85.131 0.439 2.99 4 25.7 40.5
99 0 5 0 42.572 85.144 0.439 2.99 2 26.6 21.7
100 2 0 -4 42.605 85.21 0.439 2.99 2 99.7 305.6
101 4 1 1 42.694 85.389 0.44 2.98 4 28.5 49.7
102 3 1 3 42.951 85.902 0.442 2.96 4 80.5 394.8
103 1 2 4 43.013 86.025 0.443 2.95 4 19.1 22.1
104 2 3 -3 43.076 86.153 0.443 2.95 4 6.1 2.3
105 2 0 4 43.499 86.997 0.447 2.92 2 103.8 323.7
106 2 1 -4 43.656 87.312 0.448 2.91 4 7.7 3.5
107 2 3 3 43.746 87.493 0.449 2.9 4 7.6 3.4
108 0 5 1 43.872 87.744 0.45 2.89 4 26.4 41.5
109 3 3 -2 44.021 88.042 0.451 2.88 4 95.6 542.4
110 2 4 -2 44.045 88.09 0.451 2.88 4 39.4 92.0
111 1 5 0 44.061 88.121 0.451 2.88 4 62.1 228.6
112 4 2 0 44.323 88.647 0.454 2.86 4 51.0 153.3
113 2 4 2 44.491 88.982 0.455 2.86 4 37.2 81.4
114 2 1 4 44.548 89.097 0.455 2.85 4 15.8 14.7
115 3 3 2 44.69 89.38 0.457 2.84 4 90.1 474.8
116 0 4 3 44.811 89.621 0.457 2.84 4 79.9 373.3
117 4 0 -2 44.871 89.743 0.458 2.83 2 80.2 187.8
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 0 1 0 7.776 15.552 5.693 678.3 7.9 8.0 5.6
2 1 0 0 9.268 18.535 4.78304 2406.4 28.2 28.4 5.6
3 0 1 1 11.675 23.35 3.80647 2326.0 27.2 27.4 5.6
4 1 1 0 12.142 24.284 3.6621 4572.4 53.5 53.7 5.6
5 1 1 -1 14.876 29.753 3.0003 8544.0 100.0 100.0 5.6
6 1 1 1 15.099 30.199 2.95698 8281.1 96.9 96.9 5.6
7 0 2 0 15.7 31.401 2.8465 1351.0 15.8 15.8 5.6
8 0 0 2 17.515 35.029 2.55948 2432.3 28.5 28.3 5.7
9 0 2 1 18.037 36.074 2.48775 2800.9 32.8 32.6 5.7
10 1 2 0 18.355 36.71 2.4461 292.5 3.4 3.4 5.7
11 2 0 0 18.789 37.579 2.39152 1375.7 16.1 16.0 5.7
12 0 1 2 19.267 38.534 2.33441 85.9 1.0 1.0 5.7
13 1 0 -2 19.784 39.567 2.27578 996.6 11.7 11.6 5.7
14 2 1 0 20.448 40.896 2.20487 127.0 1.5 1.5 5.7
15 1 2 1 20.512 41.023 2.1983 1471.3 17.2 17.0 5.7
16 1 1 -2 21.377 42.755 2.11319 714.3 8.4 8.3 5.7
17 1 1 2 21.704 43.408 2.08291 806.1 9.4 9.3 5.7
18 2 1 -1 22.198 44.397 2.03877 254.2 3.0 2.9 5.7
19 2 1 1 22.515 45.031 2.01154 460.8 5.4 5.3 5.7
20 0 2 2 23.874 47.747 1.90324 1126.3 13.2 13.0 5.7
21 0 3 0 23.948 47.896 1.89767 176.3 2.1 2.0 5.7
22 2 2 0 24.877 49.755 1.83105 1056.1 12.4 12.1 5.7
23 1 2 -2 25.68 51.36 1.77752 94.1 1.1 1.1 5.8
24 1 3 0 25.893 51.786 1.76391 3925.9 45.9 44.9 5.8
25 1 2 2 25.964 51.929 1.75938 167.8 2.0 1.9 5.8
26 2 2 -1 26.398 52.795 1.73254 1834.0 21.5 21.0 5.8
27 2 0 2 26.436 52.872 1.73019 1385.5 16.2 15.8 5.8
28 2 2 1 26.676 53.353 1.71573 1984.5 23.2 22.7 5.8
29 2 1 -2 27.185 54.37 1.686 119.9 1.4 1.4 5.8
30 0 1 3 28.117 56.233 1.63449 197.7 2.3 2.2 5.8
31 3 0 0 28.89 57.78 1.59435 96.4 1.1 1.1 5.8
32 1 1 -3 29.675 59.351 1.55585 1387.7 16.2 15.7 5.8
33 1 1 3 30.063 60.125 1.53765 1108.1 13.0 12.5 5.8
34 3 1 0 30.114 60.228 1.53528 196.6 2.3 2.2 5.8
35 0 3 2 30.352 60.703 1.52438 189.4 2.2 2.1 5.8
36 2 2 -2 30.895 61.79 1.50015 415.0 4.9 4.7 5.8
37 2 3 0 31.21 62.42 1.48653 204.6 2.4 2.3 5.8
38 3 1 -1 31.4 62.8 1.47844 1475.5 17.3 16.6 5.9
39 0 2 3 31.757 63.514 1.46352 2450.2 28.7 27.6 5.9
40 1 3 -2 31.905 63.81 1.45745 1093.1 12.8 12.3 5.9
41 1 3 2 32.153 64.306 1.44741 1189.2 13.9 13.4 5.9
42 0 4 0 32.766 65.532 1.42325 174.6 2.0 2.0 5.9
43 1 2 -3 33.213 66.426 1.40626 118.0 1.4 1.3 5.9
44 1 2 3 33.577 67.153 1.39278 97.5 1.1 1.1 5.9
45 0 4 1 34.176 68.353 1.37124 958.0 11.2 10.7 5.9
46 2 1 -3 34.45 68.9 1.36168 126.9 1.5 1.4 5.9
47 3 2 -1 34.84 69.68 1.34832 247.0 2.9 2.8 5.9
48 3 0 2 35.051 70.102 1.34124 171.9 2.0 1.9 5.9
49 2 1 3 35.163 70.327 1.3375 112.1 1.3 1.2 5.9
50 3 1 -2 35.454 70.908 1.32795 238.2 2.8 2.6 5.9
51 1 4 -1 35.7 71.399 1.32002 174.7 2.0 1.9 5.9
52 3 1 2 36.159 72.318 1.3055 188.4 2.2 2.1 5.9
53 2 3 -2 36.582 73.164 1.29247 139.7 1.6 1.5 6.0
54 0 0 4 37.006 74.013 1.27974 310.6 3.6 3.4 6.0
55 2 3 2 37.047 74.093 1.27854 102.2 1.2 1.1 6.0
56 2 2 -3 37.756 75.513 1.258 263.1 3.1 2.9 6.0
57 2 2 3 38.445 76.89 1.23886 223.7 2.6 2.5 6.0
58 1 0 4 38.77 77.539 1.23011 124.0 1.5 1.4 6.0
59 3 3 0 39.125 78.25 1.2207 584.9 6.8 6.4 6.0
60 1 1 -4 39.386 78.771 1.21392 140.1 1.6 1.5 6.0
61 1 1 4 39.84 79.679 1.20236 141.7 1.7 1.5 6.0
62 4 0 0 40.104 80.208 1.19576 447.1 5.2 4.9 6.0
63 2 4 -1 40.243 80.485 1.19234 530.6 6.2 5.8 6.0
64 2 4 1 40.468 80.937 1.18682 494.4 5.8 5.4 6.1
65 0 2 4 41.295 82.59 1.16721 208.2 2.4 2.3 6.1
66 3 1 -3 41.944 83.887 1.15243 355.8 4.2 3.8 6.1
67 4 1 -1 42.247 84.494 1.14569 107.7 1.3 1.2 6.1
68 2 0 -4 42.605 85.21 1.13789 305.6 3.6 3.3 6.1
69 3 1 3 42.951 85.902 1.13049 394.8 4.6 4.2 6.1
70 2 0 4 43.499 86.997 1.11904 323.7 3.8 3.5 6.1
71 3 3 -2 44.021 88.042 1.10844 634.5 7.4 6.8 6.2
72 1 5 0 44.061 88.121 1.10765 228.6 2.7 2.4 6.2
73 4 2 0 44.323 88.647 1.10244 153.3 1.8 1.6 6.2
74 3 3 2 44.69 89.38 1.09529 474.8 5.6 5.1 6.2
75 0 4 3 44.811 89.621 1.09296 373.3 4.4 4.0 6.2
76 4 0 -2 44.871 89.743 1.0918 187.8 2.2 2.0 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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