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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NIASITE
1
Ni’’(4.10)[AsO(4)](3)
Tetragonal I 4(-)2d Z = 4
R =0.0226 NR =471
3 .5 .24
Ref.Str.:
A.R. Kampf, B.P. Nash, J. Plasil, J.B. Smith, M.N. Feinglo (2020)
* Eur. J. Mineral., 32, 373–385, doi.org/10.5194/ejm-32-373-2020
L: $ Ni2+3.69 Co2+0.66 Fe2+0.03 Al0.02 Na0.02 Cu2+0.01 As3.03 O12$
R: Locality - Johanngeorgenstadt, Saxony, Germany. IMA2019-105.
The coordinate Z of Ni(pos.2) has been corrected (from 0.2291
to 0.02291). N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.8046 alpha = 90.0
b = 6.8046 beta = 90.0
c = 18.619 gamma = 90.0
Unit cell volume (cub. angs.) = 862.11
Molar volume ( cub.cm/mol.) = 129.82
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.5 0.75 0.0 Ni = 0.2 , Ni = 0.0
2 0.0 0.5 0.0229 0.0 Ni = 0.97, Ni = 0.0
3 0.7522 0.25 0.125 0.0 Ni = 0.98, Ni = 0.0
4 0.0 0.5 0.25 0.0 As = 1.00
5 0.3453 0.25 0.125 0.0 As = 1.00
6 0.5094 0.2856 0.1937 0.0 O = 1.00
7 0.2225 0.0449 0.1471 0.0 O = 1.00
8 0.9445 0.2905 0.2059 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.5 0.75
2 2 0.0 0.5 0.0229
3 3 0.7522 0.25 0.125
4 4 0.0 0.5 0.25
5 5 0.3453 0.25 0.125
6 6 0.5094 0.2856 0.1937
7 7 0.2225 0.0449 0.1471
8 8 0.9445 0.2905 0.2059
9 1 0.5 0.0 0.25
10 2 0.5 0.0 0.9771
11 3 0.25 0.2478 0.875
12 3 0.2478 0.75 0.125
13 3 0.75 0.7522 0.875
14 4 0.5 0.0 0.75
15 5 0.25 0.6547 0.875
16 5 0.6547 0.75 0.125
17 5 0.75 0.3453 0.875
18 6 0.2856 0.4906 0.8063
19 6 0.4906 0.7144 0.1937
20 6 0.7144 0.5094 0.8063
21 7 0.0449 0.7775 0.8529
22 7 0.7775 0.9551 0.1471
23 7 0.9551 0.2225 0.8529
24 8 0.2905 0.0555 0.7941
25 8 0.0555 0.7095 0.2059
26 8 0.7095 0.9445 0.7941
27 2 0.5 0.0 0.5229
28 3 0.7478 0.25 0.625
29 5 0.1547 0.25 0.625
30 6 0.9906 0.2144 0.6937
31 7 0.2775 0.4551 0.6471
32 8 0.5555 0.2095 0.7059
33 2 0.0 0.5 0.4771
34 3 0.25 0.2522 0.375
35 3 0.2522 0.75 0.625
36 3 0.75 0.7478 0.375
37 5 0.25 0.8453 0.375
38 5 0.8453 0.75 0.625
39 5 0.75 0.1547 0.375
40 6 0.2144 0.0094 0.3063
41 6 0.0094 0.7856 0.6937
42 6 0.7856 0.9906 0.3063
43 7 0.4551 0.7225 0.3529
44 7 0.7225 0.5449 0.6471
45 7 0.5449 0.2775 0.3529
46 8 0.2095 0.4445 0.2941
47 8 0.4445 0.7905 0.7059
48 8 0.7905 0.5555 0.2941
49 1 0.5 0.5 0.0
50 2 0.5 0.5 0.2729
51 4 0.5 0.5 0.5
52 6 0.2856 0.0094 0.4437
53 7 0.0449 0.7225 0.3971
54 8 0.2905 0.4445 0.4559
55 1 0.0 0.0 0.5
56 2 0.0 0.0 0.2271
57 4 0.0 0.0 0.0
58 6 0.4906 0.7856 0.0563
59 6 0.7144 0.9906 0.4437
60 6 0.5094 0.2144 0.0563
61 7 0.7775 0.5449 0.1029
62 7 0.9551 0.2775 0.3971
63 7 0.2225 0.4551 0.1029
64 8 0.0555 0.7905 0.0441
65 8 0.7095 0.5555 0.4559
66 8 0.9445 0.2095 0.0441
67 2 0.0 0.0 0.7729
68 6 0.2144 0.4906 0.9437
69 7 0.4551 0.7775 0.8971
70 8 0.2095 0.0555 0.9559
71 2 0.5 0.5 0.7271
72 6 0.0094 0.7144 0.5563
73 6 0.7856 0.5094 0.9437
74 6 0.9906 0.2856 0.5563
75 7 0.7225 0.9551 0.6029
76 7 0.5449 0.2225 0.8971
77 7 0.2775 0.0449 0.6029
78 8 0.4445 0.7095 0.5441
79 8 0.7905 0.9445 0.9559
80 8 0.5555 0.2905 0.5441
X-ray density (g/cm cub.) = 5.07
MU (1/cm) = 378.847 Mass attenuation coefficient (cm**2/g) = 74.766
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni ,Ni 2.52 4
2.209 6
2.209 6
2.209 6
2.209 6
2 Ni ,Ni 2.52 6
2.1456 7
2.1456 7
2.0508 8
2.0508 8
2.0755 6
2.0755 6
3 Ni ,Ni 2.52 6
2.1034 6
2.0142 8
2.0557 7
2.1034 6
2.0557 7
2.0142 8
4 As 2.46 4
1.6879 8
1.6879 8
1.6879 8
1.6879 8
5 As 2.46 4
1.7151 6
1.678 7
1.7151 6
1.678 7
6 O 3.264 10
2.692 7
2.9696 8
2.9206 6
3.023 7
2.9745 7
2.9712 8
3.2444 8
2.6037 6
3.0495 7
2.8284 7
7 O 3.264 11
2.692 6
2.7514 8
3.023 6
3.0891 7
2.7746 8
2.9745 6
3.0495 6
2.8284 6
2.91 7
2.8224 8
2.9173 8
8 O 3.264 11
2.9696 6
2.7514 7
2.7746 7
2.9495 8
3.2444 6
2.9712 6
2.6545 8
2.6545 8
2.8224 7
2.9173 7
3.0626 8
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 1 8.045 16.09 0.078 99.16 8 35.4 133.6
2 1 1 0 10.713 21.427 0.104 54.97 4 0.0 0.0
3 0 0 4 11.079 22.158 0.107 51.27 2 163.1 366.9
4 1 0 3 11.248 22.497 0.109 49.67 8 87.1 405.1
5 1 1 2 12.079 24.158 0.117 42.8 8 50.1 115.4
6 2 0 0 15.242 30.484 0.147 26.13 4 30.3 12.9
7 1 0 5 15.891 31.783 0.153 23.89 8 234.2 1410.0
8 2 0 2 16.255 32.509 0.156 22.75 8 90.5 200.4
9 2 1 1 17.327 34.655 0.166 19.8 16 206.2 1813.0
10 2 0 4 19.004 38.009 0.182 16.17 8 602.9 6325.0
11 2 1 3 19.109 38.217 0.183 15.97 16 120.9 502.6
12 1 1 6 20.059 40.118 0.192 14.34 8 59.5 54.7
13 1 0 7 21.165 42.331 0.202 12.72 8 49.8 33.9
14 2 2 0 21.826 43.653 0.208 11.87 4 331.1 700.6
15 2 1 5 22.308 44.617 0.212 11.3 16 64.5 101.3
16 0 0 8 22.602 45.203 0.215 10.97 2 468.0 646.9
17 2 0 6 22.962 45.925 0.218 10.59 8 124.3 176.2
18 3 0 1 23.407 46.814 0.222 10.14 8 103.3 116.3
19 3 1 0 24.562 49.124 0.232 9.09 8 12.1 1.4
20 2 2 4 24.741 49.482 0.234 8.94 8 43.7 18.4
21 3 0 3 24.826 49.651 0.235 8.87 8 117.9 132.7
22 3 1 2 25.254 50.509 0.238 8.53 16 114.6 241.2
23 2 1 7 26.528 53.056 0.25 7.63 16 88.7 129.3
24 1 0 9 26.866 53.732 0.253 7.41 8 86.1 59.1
25 3 1 4 27.255 54.509 0.256 7.17 16 89.9 124.7
26 3 0 5 27.5 54.999 0.258 7.03 8 98.2 72.9
27 2 0 8 27.752 55.503 0.26 6.88 8 115.7 99.1
28 3 2 1 28.449 56.898 0.266 6.51 16 122.7 211.0
29 3 2 3 29.695 59.389 0.277 5.91 16 114.0 165.4
30 3 1 6 30.387 60.774 0.283 5.61 16 131.1 207.7
31 1 1 10 31.005 62.01 0.288 5.37 8 76.2 33.5
32 3 0 7 31.216 62.431 0.29 5.29 8 72.5 29.9
33 2 1 9 31.521 63.042 0.292 5.17 16 219.4 536.0
34 4 0 0 31.722 63.444 0.294 5.1 4 543.4 810.7
35 3 2 5 32.096 64.192 0.297 4.97 16 250.7 672.7
36 4 0 2 32.31 64.621 0.299 4.9 8 146.0 112.4
37 2 2 8 32.325 64.651 0.299 4.9 8 438.3 1012.8
38 4 1 1 32.963 65.927 0.304 4.7 16 41.7 17.6
39 1 0 11 32.994 65.987 0.304 4.69 8 64.3 20.8
40 2 0 10 33.205 66.41 0.306 4.62 8 42.6 9.0
41 3 3 0 33.896 67.793 0.312 4.43 4 0.0 0.0
42 4 0 4 34.043 68.085 0.313 4.39 8 41.3 8.1
43 4 1 3 34.112 68.224 0.313 4.37 16 85.1 68.2
44 3 3 2 34.465 68.931 0.316 4.28 8 196.0 176.9
45 3 1 8 34.48 68.96 0.316 4.27 16 106.6 104.5
46 0 0 12 35.203 70.407 0.322 4.1 2 318.4 111.8
47 3 2 7 35.53 71.06 0.325 4.02 16 181.7 286.0
48 3 0 9 35.816 71.633 0.327 3.96 8 257.7 283.1
49 4 2 0 36.005 72.01 0.329 3.92 8 139.6 82.2
50 4 1 5 36.358 72.715 0.331 3.85 16 193.6 310.2
51 4 2 2 36.56 73.119 0.333 3.8 16 89.6 65.7
52 4 0 6 36.843 73.686 0.335 3.75 8 142.0 81.4
53 2 1 11 37.206 74.413 0.338 3.68 16 122.5 118.9
54 4 2 4 38.204 76.409 0.346 3.51 16 311.0 731.2
55 3 3 6 38.886 77.773 0.351 3.41 8 238.1 207.9
56 2 0 12 39.316 78.632 0.354 3.34 8 327.1 385.2
57 3 1 10 39.44 78.881 0.355 3.33 16 123.2 108.8
58 4 1 7 39.63 79.26 0.357 3.3 16 74.3 39.3
59 1 0 13 39.658 79.316 0.357 3.3 8 210.0 156.6
60 3 2 9 39.906 79.812 0.359 3.27 16 99.8 70.1
61 4 0 8 40.638 81.276 0.364 3.18 8 264.2 238.8
62 4 2 6 40.899 81.797 0.366 3.15 16 159.1 171.6
63 4 3 1 41.224 82.447 0.368 3.11 16 137.2 126.1
64 5 0 1 41.224 82.447 0.368 3.11 8 69.1 16.0
65 3 0 11 41.251 82.503 0.369 3.11 8 117.5 46.2
66 5 1 0 42.087 84.175 0.375 3.03 8 197.7 127.5
67 4 3 3 42.288 84.577 0.376 3.01 16 89.7 52.2
68 5 0 3 42.288 84.577 0.376 3.01 8 52.9 9.1
69 5 1 2 42.619 85.237 0.379 2.98 16 136.0 118.8
70 2 2 12 43.312 86.625 0.383 2.93 8 61.7 12.0
71 2 1 13 43.649 87.297 0.386 2.91 16 103.2 66.6
72 4 1 9 43.893 87.785 0.388 2.89 16 113.6 80.3
73 5 1 4 44.208 88.416 0.39 2.87 16 152.0 142.9
74 1 1 14 44.249 88.498 0.39 2.87 8 142.5 62.7
75 4 3 5 44.408 88.816 0.391 2.86 16 116.7 83.9
76 5 0 5 44.408 88.816 0.391 2.86 8 52.0 8.3
77 4 2 8 44.615 89.23 0.393 2.85 16 52.8 17.1
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 1 8.045 16.09 6.39116 133.6 2.1 2.1 5.6
2 0 0 4 11.079 22.158 4.65475 366.9 5.8 5.9 5.6
3 1 0 3 11.248 22.497 4.58549 405.1 6.4 6.5 5.6
4 1 1 2 12.079 24.158 4.27442 115.4 1.8 1.8 5.6
5 1 0 5 15.891 31.783 3.26664 1410.0 22.3 22.4 5.6
6 2 0 2 16.255 32.509 3.19558 200.4 3.2 3.2 5.6
7 2 1 1 17.327 34.655 3.00326 1813.0 28.7 28.8 5.7
8 2 0 4 19.004 38.009 2.74678 6325.0 100.0 100.0 5.7
9 2 1 3 19.109 38.217 2.73233 502.6 7.9 7.9 5.7
10 2 2 0 21.826 43.653 2.40579 700.6 11.1 11.0 5.7
11 2 1 5 22.308 44.617 2.35636 101.3 1.6 1.6 5.7
12 0 0 8 22.602 45.203 2.32738 646.9 10.2 10.2 5.7
13 2 0 6 22.962 45.925 2.29274 176.2 2.8 2.8 5.7
14 3 0 1 23.407 46.814 2.25155 116.3 1.8 1.8 5.7
15 3 0 3 24.826 49.651 2.13039 132.7 2.1 2.1 5.7
16 3 1 2 25.254 50.509 2.09653 241.2 3.8 3.8 5.8
17 2 1 7 26.528 53.056 2.00268 129.3 2.0 2.0 5.8
18 3 1 4 27.255 54.509 1.9532 124.7 2.0 1.9 5.8
19 3 0 5 27.5 54.999 1.93714 72.9 1.2 1.1 5.8
20 2 0 8 27.752 55.503 1.92093 99.1 1.6 1.5 5.8
21 3 2 1 28.449 56.898 1.87764 211.0 3.3 3.3 5.8
22 3 2 3 29.695 59.389 1.80562 165.4 2.6 2.5 5.8
23 3 1 6 30.387 60.774 1.76827 207.7 3.3 3.2 5.8
24 2 1 9 31.521 63.042 1.71087 536.0 8.5 8.2 5.9
25 4 0 0 31.722 63.444 1.70115 810.7 12.8 12.4 5.9
26 3 2 5 32.096 64.192 1.6834 672.7 10.6 10.3 5.9
27 2 2 8 32.325 64.651 1.67274 1125.3 17.8 17.2 5.9
28 4 1 3 34.112 68.224 1.59493 68.2 1.1 1.0 5.9
29 3 3 2 34.465 68.931 1.58057 281.5 4.4 4.3 5.9
30 0 0 12 35.203 70.407 1.55158 111.8 1.8 1.7 5.9
31 3 2 7 35.53 71.06 1.53918 286.0 4.5 4.3 5.9
32 3 0 9 35.816 71.633 1.5285 283.1 4.5 4.3 5.9
33 4 2 0 36.005 72.01 1.52155 82.2 1.3 1.2 5.9
34 4 1 5 36.358 72.715 1.50882 310.2 4.9 4.7 6.0
35 4 2 2 36.56 73.119 1.50163 65.7 1.0 1.0 6.0
36 4 0 6 36.843 73.686 1.49171 81.4 1.3 1.2 6.0
37 2 1 11 37.206 74.413 1.47921 118.9 1.9 1.8 6.0
38 4 2 4 38.204 76.409 1.44625 731.2 11.6 10.9 6.0
39 3 3 6 38.886 77.773 1.42481 207.9 3.3 3.1 6.0
40 2 0 12 39.316 78.632 1.41171 385.2 6.1 5.7 6.0
41 3 1 10 39.44 78.881 1.40799 108.8 1.7 1.6 6.0
42 1 0 13 39.658 79.316 1.40152 195.9 3.1 2.9 6.0
43 3 2 9 39.906 79.812 1.39426 70.1 1.1 1.0 6.0
44 4 0 8 40.638 81.276 1.37339 238.8 3.8 3.5 6.1
45 4 2 6 40.899 81.797 1.36617 171.6 2.7 2.5 6.1
46 4 3 1 41.224 82.447 1.3573 188.4 3.0 2.8 6.1
47 5 1 0 42.087 84.175 1.33449 127.5 2.0 1.9 6.1
48 5 1 2 42.619 85.237 1.32099 118.8 1.9 1.7 6.1
49 2 1 13 43.649 87.297 1.29588 66.6 1.1 1.0 6.2
50 4 1 9 43.893 87.785 1.29013 80.3 1.3 1.2 6.2
51 5 1 4 44.208 88.416 1.28281 142.9 2.3 2.1 6.2
52 4 3 5 44.408 88.816 1.27823 92.2 1.5 1.3 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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