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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NIPALARSITE
1
Ni(8)Pd(3)As(4)
Cubic F m3m Z = 8
R =0.0144 NR =179
29 .9 .20
Ref.Str.:
Grokhovskaya T., Karimova O., Vymazalova A., Laufek F., Chareev D.,
Kovalchuk E.V., Magazina L.O., Rassulov V. (2019)
* Mineral. Mag., 83, 837-845
L: $Ni8.10 Fe0.06 Pd2.94 Cu0.18 As3.68 Te0.03$
R: Locality - the Monchetundra Intrusion, Kola Peninsula, Russia.
IMA2018-075. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.4428 alpha = 90.0
b = 11.4428 beta = 90.0
c = 11.4428 gamma = 90.0
Unit cell volume (cub. angs.) = 1498.29
Molar volume ( cub.cm/mol.) = 112.81
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2929 0.0 0.0 0.0 Pd = 1.00
2 0.0 0.0 0.0 0.0 As = 1.00
3 0.0 0.25 0.25 0.0 As = 1.00
4 0.3824 0.1176 0.3824 0.0 Ni = 1.00
5 0.3343 0.3343 0.6657 0.0 As = 1.00
6 0.5 0.5 0.5 0.0 As = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2929 0.0 0.0
2 2 0.0 0.0 0.0
3 3 0.0 0.25 0.25
4 4 0.3824 0.1176 0.3824
5 5 0.3343 0.3343 0.6657
6 6 0.5 0.5 0.5
7 1 0.7071 0.0 0.0
8 3 0.0 0.75 0.75
9 4 0.6176 0.8824 0.6176
10 5 0.6657 0.6657 0.3343
11 1 0.0 0.2929 0.0
12 1 0.0 0.7071 0.0
13 3 0.75 0.0 0.25
14 3 0.0 0.75 0.25
15 3 0.25 0.0 0.25
16 4 0.8824 0.3824 0.3824
17 4 0.6176 0.8824 0.3824
18 4 0.1176 0.6176 0.3824
19 5 0.6657 0.3343 0.6657
20 5 0.6657 0.6657 0.6657
21 5 0.3343 0.6657 0.6657
22 3 0.25 0.0 0.75
23 3 0.0 0.25 0.75
24 3 0.75 0.0 0.75
25 4 0.1176 0.6176 0.6176
26 4 0.3824 0.1176 0.6176
27 4 0.8824 0.3824 0.6176
28 5 0.3343 0.6657 0.3343
29 5 0.3343 0.3343 0.3343
30 5 0.6657 0.3343 0.3343
31 1 0.5 0.2929 0.5
32 1 0.2071 0.5 0.0
33 1 0.0 0.2071 0.5
34 2 0.5 0.0 0.5
35 2 0.5 0.5 0.0
36 2 0.0 0.5 0.5
37 3 0.5 0.25 0.25
38 3 0.25 0.5 0.75
39 4 0.3824 0.3824 0.8824
40 4 0.1176 0.3824 0.3824
41 4 0.1176 0.1176 0.8824
42 5 0.1657 0.3343 0.1657
43 5 0.1657 0.1657 0.6657
44 5 0.3343 0.1657 0.1657
45 6 0.0 0.5 0.0
46 6 0.0 0.0 0.5
47 6 0.5 0.0 0.0
48 1 0.5 0.7071 0.5
49 1 0.7929 0.5 0.0
50 1 0.0 0.7929 0.5
51 3 0.5 0.75 0.75
52 3 0.75 0.5 0.25
53 4 0.6176 0.6176 0.1176
54 4 0.8824 0.6176 0.6176
55 4 0.8824 0.8824 0.1176
56 5 0.8343 0.6657 0.8343
57 5 0.8343 0.8343 0.3343
58 5 0.6657 0.8343 0.8343
59 1 0.2071 0.0 0.5
60 1 0.5 0.2071 0.0
61 1 0.2929 0.5 0.5
62 1 0.7929 0.0 0.5
63 1 0.5 0.7929 0.0
64 1 0.7071 0.5 0.5
65 3 0.5 0.75 0.25
66 3 0.75 0.5 0.75
67 3 0.5 0.25 0.75
68 3 0.25 0.5 0.25
69 4 0.1176 0.8824 0.8824
70 4 0.6176 0.1176 0.3824
71 4 0.3824 0.6176 0.8824
72 4 0.6176 0.6176 0.8824
73 4 0.8824 0.6176 0.3824
74 4 0.8824 0.8824 0.8824
75 4 0.8824 0.1176 0.8824
76 4 0.3824 0.8824 0.3824
77 4 0.6176 0.3824 0.8824
78 5 0.1657 0.6657 0.1657
79 5 0.8343 0.1657 0.6657
80 5 0.3343 0.8343 0.1657
81 5 0.8343 0.6657 0.1657
82 5 0.8343 0.8343 0.6657
83 5 0.6657 0.8343 0.1657
84 5 0.8343 0.3343 0.1657
85 5 0.1657 0.8343 0.6657
86 5 0.6657 0.1657 0.1657
87 4 0.8824 0.1176 0.1176
88 4 0.3824 0.8824 0.6176
89 4 0.6176 0.3824 0.1176
90 4 0.3824 0.3824 0.1176
91 4 0.1176 0.3824 0.6176
92 4 0.1176 0.1176 0.1176
93 4 0.1176 0.8824 0.1176
94 4 0.6176 0.1176 0.6176
95 4 0.3824 0.6176 0.1176
96 5 0.8343 0.3343 0.8343
97 5 0.1657 0.8343 0.3343
98 5 0.6657 0.1657 0.8343
99 5 0.1657 0.3343 0.8343
100 5 0.1657 0.1657 0.3343
101 5 0.3343 0.1657 0.8343
102 5 0.1657 0.6657 0.8343
103 5 0.8343 0.1657 0.3343
104 5 0.3343 0.8343 0.8343
105 1 0.0 0.0 0.2929
106 3 0.25 0.25 0.0
107 1 0.0 0.0 0.7071
108 3 0.75 0.75 0.0
109 3 0.25 0.75 0.0
110 3 0.75 0.25 0.0
111 1 0.5 0.5 0.2929
112 1 0.5 0.0 0.2071
113 3 0.25 0.25 0.5
114 3 0.75 0.25 0.5
115 1 0.5 0.5 0.7071
116 1 0.5 0.0 0.7929
117 3 0.75 0.75 0.5
118 3 0.25 0.75 0.5
119 1 0.0 0.5 0.2071
120 1 0.0 0.5 0.7929
X-ray density (g/cm cub.) = 10.22
MU (1/cm) = 1976.957 Mass attenuation coefficient (cm**2/g) = 193.386
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pd 3.06 9
2.9025 3
2.9025 3
2.7231 5
2.3698 6
2.7231 5
2.7231 5
2.7231 5
2.9025 3
2.9025 3
2 As 4.584 12
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
3 As 4.584 20
4.0456 2
4.0456 3
4.0456 3
4.0611 5
4.0611 5
4.0456 2
2.3358 5
4.0611 5
4.0456 6
4.0456 6
4.0456 3
4.0456 3
2.3358 5
4.0611 5
2.3358 5
2.3358 5
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4 Ni 3.18 7
2.5301 3
2.5989 5
2.3308 2
2.5301 3
2.5989 5
2.5989 5
2.5301 3
5 As 4.584 13
3.2843 6
3.7924 5
3.7924 5
4.0611 3
4.0611 3
3.7924 5
2.3358 3
2.7281 5
2.3358 3
2.7281 5
2.7281 5
4.0611 3
2.3358 3
6 As 4.584 20
3.2843 5
3.2843 5
3.2843 5
3.2843 5
3.2843 5
3.2843 5
3.2843 5
3.2843 5
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
4.0456 3
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 1 6.696 13.391 0.076 144.16 8 102.4 538.9
2 2 0 0 7.737 15.475 0.087 107.39 6 1.1 0.0
3 2 2 0 10.976 21.952 0.124 52.27 12 15.6 6.8
4 1 1 3 12.901 25.801 0.145 37.26 24 63.6 161.3
5 2 2 2 13.485 26.97 0.151 33.93 8 59.1 42.3
6 4 0 0 15.62 31.241 0.175 24.79 6 538.6 1922.0
7 3 3 1 17.063 34.126 0.19 20.48 24 111.3 271.0
8 4 2 0 17.52 35.041 0.195 19.33 24 335.4 2324.9
9 2 2 4 19.255 38.511 0.214 15.7 24 465.9 3644.7
10 1 1 5 20.474 40.948 0.227 13.7 24 795.1 9259.7
11 3 3 3 20.474 40.948 0.227 13.7 8 1265.5 7820.4
12 4 4 0 22.383 44.766 0.247 11.22 12 2034.3 24815.6
13 5 3 1 23.469 46.937 0.259 10.08 48 244.9 1292.0
14 4 4 2 23.822 47.644 0.262 9.74 24 25.2 6.6
15 6 0 0 23.822 47.644 0.262 9.74 6 1134.6 3352.2
16 6 2 0 25.198 50.395 0.276 8.58 24 316.6 918.9
17 3 3 5 26.194 52.389 0.287 7.85 24 374.6 1177.4
18 2 2 6 26.521 53.041 0.29 7.63 24 446.1 1623.5
19 4 4 4 27.799 55.599 0.303 6.86 8 475.5 552.5
20 1 1 7 28.733 57.466 0.312 6.36 24 129.0 113.3
21 5 5 1 28.733 57.466 0.312 6.36 24 362.4 893.2
22 6 4 0 29.04 58.08 0.315 6.21 24 151.8 152.9
23 6 4 2 30.248 60.496 0.327 5.67 48 100.6 122.8
24 5 5 3 31.135 62.271 0.336 5.32 24 347.5 686.4
25 7 3 1 31.135 62.271 0.336 5.32 48 421.6 2020.4
26 8 0 0 32.583 65.167 0.35 4.81 6 1110.0 1585.4
27 3 3 7 33.436 66.872 0.358 4.56 24 280.2 382.5
28 4 4 6 33.718 67.435 0.36 4.48 24 282.1 380.9
29 8 2 0 33.718 67.435 0.36 4.48 24 86.9 36.1
30 2 2 8 34.833 69.667 0.371 4.18 24 576.7 1488.1
31 6 6 0 34.833 69.667 0.371 4.18 12 905.2 1832.9
32 5 5 5 35.66 71.32 0.378 3.99 8 979.4 1365.1
33 7 5 1 35.66 71.32 0.378 3.99 48 262.9 590.2
34 6 6 2 35.933 71.867 0.381 3.93 24 148.6 92.9
35 8 4 0 37.02 74.039 0.391 3.72 24 576.4 1319.8
36 1 1 9 37.827 75.653 0.398 3.57 24 103.1 40.6
37 7 5 3 37.827 75.653 0.398 3.57 48 396.2 1199.1
38 8 4 2 38.094 76.189 0.4 3.53 48 306.5 708.9
39 6 6 4 39.159 78.318 0.41 3.37 24 216.1 168.1
40 9 3 1 39.952 79.905 0.417 3.26 48 498.1 1729.9
41 4 4 8 41.266 82.532 0.428 3.11 24 925.2 2846.1
42 3 3 9 42.05 84.101 0.435 3.03 24 855.7 2375.0
43 5 5 7 42.05 84.101 0.435 3.03 24 153.9 76.9
44 7 7 1 42.05 84.101 0.435 3.03 24 307.9 307.4
45 8 6 0 42.311 84.622 0.437 3.01 24 253.0 206.1
46 10 0 0 42.311 84.622 0.437 3.01 6 449.2 162.3
47 8 6 2 43.353 86.705 0.446 2.93 48 160.0 160.2
48 10 2 0 43.353 86.705 0.446 2.93 24 377.3 445.6
49 7 7 3 44.132 88.265 0.452 2.88 24 643.4 1272.9
50 9 5 1 44.132 88.265 0.452 2.88 48 459.5 1298.6
51 2 2 10 44.392 88.784 0.454 2.86 24 316.5 306.4
52 6 6 6 44.392 88.784 0.454 2.86 8 1121.4 1282.1
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 1 6.696 13.391 6.6065 538.9 2.2 2.2 5.6
2 4 0 0 15.62 31.241 2.8607 1922.0 7.7 7.8 5.6
3 3 3 1 17.063 34.126 2.62516 271.0 1.1 1.1 5.7
4 4 2 0 17.52 35.041 2.55869 2324.9 9.4 9.5 5.7
5 2 2 4 19.255 38.511 2.33575 3644.7 14.7 14.8 5.7
6 1 1 5 20.474 40.948 2.20217 17080.1 68.8 69.1 5.7
7 4 4 0 22.383 44.766 2.02282 24815.6 100.0 100.0 5.7
8 5 3 1 23.469 46.937 1.93419 1292.0 5.2 5.2 5.7
9 6 0 0 23.822 47.644 1.90713 3358.8 13.5 13.5 5.7
10 6 2 0 25.198 50.395 1.80927 918.9 3.7 3.7 5.8
11 3 3 5 26.194 52.389 1.74501 1177.4 4.7 4.7 5.8
12 2 2 6 26.521 53.041 1.72507 1623.5 6.5 6.5 5.8
13 4 4 4 27.799 55.599 1.65163 552.5 2.2 2.2 5.8
14 5 5 1 28.733 57.466 1.60231 1006.5 4.1 4.0 5.8
15 7 3 1 31.135 62.271 1.48973 2706.8 10.9 10.7 5.8
16 8 0 0 32.583 65.167 1.43035 1585.4 6.4 6.2 5.9
17 3 3 7 33.436 66.872 1.39796 382.5 1.5 1.5 5.9
18 4 4 6 33.718 67.435 1.38764 417.1 1.7 1.6 5.9
19 6 6 0 34.833 69.667 1.34855 3321.0 13.4 12.9 5.9
20 5 5 5 35.66 71.32 1.3213 1955.2 7.9 7.6 5.9
21 8 4 0 37.02 74.039 1.27934 1319.8 5.3 5.1 6.0
22 7 5 3 37.827 75.653 1.25601 1239.7 5.0 4.8 6.0
23 8 4 2 38.094 76.189 1.24851 708.9 2.9 2.7 6.0
24 9 3 1 39.952 79.905 1.19953 1729.9 7.0 6.6 6.0
25 4 4 8 41.266 82.532 1.16788 2846.1 11.5 10.8 6.1
26 3 3 9 42.05 84.101 1.15004 2759.3 11.1 10.4 6.1
27 8 6 0 42.311 84.622 1.14428 368.4 1.5 1.4 6.1
28 10 2 0 43.353 86.705 1.12206 605.8 2.4 2.3 6.1
29 9 5 1 44.132 88.265 1.10622 2571.5 10.4 9.6 6.2
30 6 6 6 44.392 88.784 1.10108 1588.5 6.4 5.9 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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