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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NORSETHITE
8, syn, at 1.5 GPa, 411'C, g-huntite
BaMg[CO(3)](2)
Hexagonal R 3(-)m Z = 3
R =0.0553 NR =113
15 .9 .17
Ref.Str.:
Pippinger T., Miletich R., Effenberger H., Hofer G., Lotti P.,
Merlini M. (2014) * Phys. Chem. Minerals, 41, 737-755
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.9957 alpha = 90.0
b = 4.9957 beta = 90.0
c = 16.4533 gamma = 120.0
Unit cell volume (cub. angs.) = 355.61
Molar volume ( cub.cm/mol.) = 71.4
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Ba = 1.00
2 0.0 0.0 0.5 0.0 Mg = 1.00
3 0.0 0.0 0.2411 0.0 C = 1.00
4 0.1468 0.8532 0.2429 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.0 0.5
3 3 0.0 0.0 0.2411
4 4 0.1468 0.8532 0.2429
5 4 0.1468 0.2936 0.2429
6 4 0.7064 0.8532 0.2429
7 1 0.6667 0.3333 0.3333
8 1 0.3333 0.6667 0.6667
9 2 0.6667 0.3333 0.8333
10 2 0.3333 0.6667 0.1667
11 3 0.6667 0.3333 0.5744
12 3 0.3333 0.6667 0.9078
13 4 0.8135 0.6269 0.5762
14 4 0.0397 0.5199 0.9096
15 4 0.3731 0.1865 0.5762
16 4 0.4801 0.5199 0.9096
17 4 0.8135 0.1865 0.5762
18 4 0.4801 0.9602 0.9096
19 3 0.0 0.0 0.7589
20 4 0.8532 0.1468 0.7571
21 4 0.8532 0.7064 0.7571
22 4 0.2936 0.1468 0.7571
23 3 0.3333 0.6667 0.4256
24 3 0.6667 0.3333 0.0922
25 4 0.1865 0.3731 0.4238
26 4 0.9603 0.4801 0.0904
27 4 0.6269 0.8135 0.4238
28 4 0.5199 0.4801 0.0904
29 4 0.1865 0.8135 0.4238
30 4 0.5199 0.0398 0.0904
X-ray density (g/cm cub.) = 3.94
MU (1/cm) = 664.839 Mass attenuation coefficient (cm**2/g) = 168.553
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ba 3.288 12
2.9125 4
2.9126 4
2.9125 4
2.9126 4
2.9126 4
2.9126 4
2.9126 4
2.9125 4
2.9126 4
2.9125 4
2.9126 4
2.9126 4
2 Mg 2.52 6
2.0441 4
2.0441 4
2.0441 4
2.0441 4
2.0441 4
2.0441 4
3 C 1.872 3
1.2706 4
1.2705 4
1.2705 4
4 O 3.264 7
2.2001 4
2.7956 4
2.7956 4
2.2001 4
2.9829 4
2.9957 4
2.9829 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 0 3 8.074 16.148 0.091 98.44 2 95.7 1426.9
2 1 0 1 10.608 21.217 0.119 56.11 6 91.9 2246.1
3 1 0 -2 11.605 23.21 0.131 46.54 6 110.0 2669.3
4 1 0 4 14.975 29.949 0.168 27.14 6 226.8 6623.3
5 0 0 6 16.314 32.627 0.182 22.57 2 35.6 45.2
6 1 0 -5 17.103 34.207 0.191 20.37 6 139.7 1885.3
7 1 1 0 17.961 35.923 0.2 18.3 6 148.9 1925.5
8 1 1 3 19.807 39.614 0.22 14.75 12 100.7 1419.0
9 2 0 -1 21.048 42.096 0.233 12.88 6 172.6 1821.4
10 2 0 2 21.604 43.208 0.239 12.15 6 164.8 1565.7
11 1 0 7 21.898 43.796 0.242 11.79 6 99.4 552.3
12 2 0 -4 23.723 47.447 0.261 9.83 6 108.9 553.5
13 1 0 -8 24.5 49.0 0.269 9.14 6 174.4 1318.8
14 1 1 6 24.654 49.307 0.271 9.01 12 148.0 1873.4
15 0 0 9 24.92 49.839 0.274 8.79 2 132.3 243.3
16 2 0 5 25.222 50.445 0.277 8.56 6 24.6 24.5
17 2 1 1 28.254 56.507 0.307 6.61 12 57.9 210.6
18 2 1 -2 28.703 57.406 0.312 6.38 12 129.3 1011.4
19 2 0 -7 28.943 57.885 0.314 6.26 6 36.9 40.4
20 1 0 10 30.058 60.116 0.325 5.75 6 92.6 233.8
21 2 1 4 30.458 60.917 0.329 5.58 12 140.2 1041.2
22 2 0 8 31.117 62.234 0.335 5.32 6 130.4 429.7
23 1 1 9 31.476 62.952 0.339 5.19 12 83.8 346.2
24 2 1 -5 31.736 63.472 0.341 5.1 12 113.5 623.1
25 3 0 0 32.285 64.569 0.347 4.91 6 115.1 308.9
26 1 0 -11 33.017 66.034 0.354 4.68 6 54.7 66.4
27 3 0 -3 33.524 67.047 0.358 4.53 6 54.7 64.2
28 3 0 3 33.524 67.047 0.358 4.53 6 112.6 272.7
29 0 0 12 34.18 68.36 0.365 4.35 2 185.3 236.3
30 2 1 7 35.018 70.036 0.372 4.14 12 102.7 414.4
31 2 0 -10 36.029 72.058 0.382 3.91 6 154.3 442.3
32 2 1 -8 36.999 73.998 0.391 3.72 12 114.8 465.1
33 3 0 -6 37.12 74.24 0.392 3.7 6 134.5 317.3
34 3 0 6 37.12 74.24 0.392 3.7 6 120.4 254.5
35 2 2 0 38.08 76.159 0.4 3.53 6 173.9 506.6
36 2 0 11 38.763 77.525 0.406 3.42 6 122.2 242.6
37 2 2 3 39.238 78.476 0.411 3.36 12 70.0 156.1
38 1 0 13 39.355 78.709 0.412 3.34 6 85.2 114.9
39 1 1 12 39.856 79.713 0.416 3.27 12 110.4 378.3
40 3 1 -1 40.064 80.128 0.418 3.25 12 74.7 172.1
41 3 1 2 40.446 80.892 0.421 3.2 12 92.0 257.1
42 2 1 10 41.616 83.231 0.431 3.07 12 98.6 283.7
43 3 1 -4 41.966 83.933 0.434 3.04 12 133.2 511.7
44 2 2 6 42.665 85.33 0.44 2.98 12 61.0 105.4
45 1 0 -14 42.779 85.559 0.441 2.97 6 96.3 130.7
46 3 0 -9 42.868 85.736 0.442 2.96 6 94.6 125.9
47 3 0 9 42.868 85.736 0.442 2.96 6 51.9 37.9
48 3 1 5 43.101 86.202 0.444 2.95 12 83.6 195.2
49 2 1 -11 44.26 88.521 0.453 2.87 12 52.8 75.8
50 0 0 15 44.607 89.214 0.456 2.85 2 36.5 6.0
51 2 0 -13 44.84 89.679 0.458 2.84 6 101.3 138.1
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 0 0 3 8.074 16.148 5.48443 1426.9 21.5 21.8 5.6
2 1 0 1 10.608 21.217 4.18417 2246.1 33.9 34.1 5.6
3 1 0 2 11.605 23.21 3.82917 2669.3 40.3 40.5 5.6
4 1 0 4 14.975 29.949 2.98104 6623.3 100.0 100.0 5.6
5 1 0 5 17.103 34.207 2.61914 1885.3 28.5 28.4 5.7
6 1 1 0 17.961 35.923 2.49785 1925.5 29.1 28.9 5.7
7 1 1 3 19.807 39.614 2.27319 1419.0 21.4 21.2 5.7
8 2 0 1 21.048 42.096 2.14474 1821.4 27.5 27.2 5.7
9 2 0 2 21.604 43.208 2.09208 1565.7 23.6 23.3 5.7
10 1 0 7 21.898 43.796 2.06535 552.3 8.3 8.2 5.7
11 2 0 4 23.723 47.447 1.91458 553.5 8.4 8.2 5.7
12 1 0 8 24.5 49.0 1.85747 1318.8 19.9 19.5 5.7
13 1 1 6 24.654 49.307 1.84661 1873.4 28.3 27.7 5.7
14 0 0 9 24.92 49.839 1.82814 243.3 3.7 3.6 5.7
15 2 1 1 28.254 56.507 1.62721 210.6 3.2 3.1 5.8
16 2 1 2 28.703 57.406 1.60385 1011.4 15.3 14.8 5.8
17 1 0 10 30.058 60.116 1.53787 233.8 3.5 3.4 5.8
18 2 1 4 30.458 60.917 1.51955 1041.2 15.7 15.2 5.8
19 2 0 8 31.117 62.234 1.49052 429.7 6.5 6.3 5.8
20 1 1 9 31.476 62.952 1.47524 346.2 5.2 5.0 5.9
21 2 1 5 31.736 63.472 1.46439 623.1 9.4 9.0 5.9
22 3 0 0 32.285 64.569 1.44213 308.9 4.7 4.5 5.9
23 1 0 11 33.017 66.034 1.41365 66.4 1.0 1.0 5.9
24 3 0 3 33.524 67.047 1.39472 337.0 5.1 4.9 5.9
25 0 0 12 34.18 68.36 1.37111 236.3 3.6 3.4 5.9
26 2 1 7 35.018 70.036 1.34234 414.4 6.3 6.0 5.9
27 2 0 10 36.029 72.058 1.30957 442.3 6.7 6.3 5.9
28 2 1 8 36.999 73.998 1.27996 465.1 7.0 6.6 6.0
29 3 0 6 37.12 74.24 1.27639 571.7 8.6 8.1 6.0
30 2 2 0 38.08 76.159 1.24892 506.6 7.6 7.2 6.0
31 2 0 11 38.763 77.525 1.23029 242.6 3.7 3.4 6.0
32 2 2 3 39.238 78.476 1.21775 156.1 2.4 2.2 6.0
33 1 0 13 39.355 78.709 1.21473 114.9 1.7 1.6 6.0
34 1 1 12 39.856 79.713 1.20194 378.3 5.7 5.3 6.0
35 3 1 1 40.064 80.128 1.19675 172.1 2.6 2.4 6.0
36 3 1 2 40.446 80.892 1.18736 257.1 3.9 3.6 6.1
37 2 1 10 41.616 83.231 1.15984 283.7 4.3 4.0 6.1
38 3 1 4 41.966 83.933 1.15192 511.7 7.7 7.1 6.1
39 2 2 6 42.665 85.33 1.13659 105.4 1.6 1.5 6.1
40 1 0 14 42.779 85.559 1.13414 130.7 2.0 1.8 6.1
41 3 0 9 42.868 85.736 1.13225 163.8 2.5 2.3 6.1
42 3 1 5 43.101 86.202 1.12732 195.2 2.9 2.7 6.1
43 2 1 11 44.26 88.521 1.10368 75.8 1.1 1.0 6.2
44 2 0 13 44.84 89.679 1.0924 138.1 2.1 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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