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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PAULROBINSONITE
1, DN
Ti(8)Fe(4)O(2)
Cubic F d3m Z = 8
R =0.0883 NR =1816
16 .2 .26
Ref.Str.:
Mugnaioli E., Xiong F., Xu X., Yang J., Grew, E. S. (2025)
* Mineral. Mag., 89(6), 855-871, doi:10.1180/mgm.2025.10169
L: $Al0.07 Si0.44 Ti8 Fe4.33 Ni0.23 O1.58$
R: Locality - Luobusa Village, Luobusa mine, Tibet, China.
IMA2022-099a. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 11.3884 alpha = 90.0
b = 11.3884 beta = 90.0
c = 11.3884 gamma = 90.0
Unit cell volume (cub. angs.) = 1477.03
Molar volume ( cub.cm/mol.) = 111.21
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.125 0.625 0.625 0.0 Ti = 1.00
2 0.3097 0.5 0.5 0.0 Ti = 1.00
3 0.3339 0.6661 0.6661 0.0 Fe = 1.00
4 0.375 0.625 0.375 0.0 O = 0.7 , Fe = 0.06
5 0.5 0.5 0.5 0.0 O = 0.18, O = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.125 0.625 0.625
2 2 0.3097 0.5 0.5
3 3 0.3339 0.6661 0.6661
4 4 0.375 0.625 0.375
5 5 0.5 0.5 0.5
6 1 0.125 0.875 0.875
7 1 0.875 0.875 0.125
8 1 0.875 0.625 0.375
9 2 0.25 0.0597 0.75
10 2 0.6903 0.0 0.0
11 2 0.75 0.4403 0.25
12 3 0.0839 0.0839 0.9161
13 3 0.6661 0.8339 0.1661
14 3 0.9161 0.4161 0.4161
15 4 0.125 0.125 0.625
16 4 0.625 0.875 0.875
17 4 0.875 0.375 0.125
18 5 0.25 0.25 0.75
19 5 0.5 0.0 0.0
20 5 0.75 0.25 0.25
21 1 0.125 0.375 0.375
22 1 0.375 0.375 0.125
23 1 0.375 0.625 0.875
24 2 0.25 0.5597 0.25
25 2 0.1903 0.5 0.0
26 2 0.25 0.4403 0.75
27 3 0.0839 0.5839 0.4161
28 3 0.1661 0.3339 0.1661
29 3 0.4161 0.4161 0.9161
30 4 0.125 0.625 0.125
31 4 0.125 0.375 0.875
32 4 0.375 0.375 0.625
33 5 0.25 0.75 0.25
34 5 0.0 0.5 0.0
35 1 0.875 0.375 0.625
36 1 0.375 0.125 0.375
37 1 0.625 0.625 0.125
38 1 0.875 0.125 0.875
39 1 0.625 0.125 0.625
40 1 0.625 0.875 0.375
41 1 0.125 0.125 0.125
42 1 0.625 0.375 0.875
43 1 0.375 0.875 0.625
44 2 0.6903 0.5 0.5
45 2 0.25 0.9403 0.25
46 2 0.8097 0.5 0.0
47 2 0.75 0.9403 0.75
48 2 0.8097 0.0 0.5
49 2 0.75 0.0597 0.25
50 2 0.3097 0.0 0.0
51 2 0.75 0.5597 0.75
52 2 0.1903 0.0 0.5
53 3 0.6661 0.3339 0.6661
54 3 0.4161 0.9161 0.4161
55 3 0.8339 0.6661 0.1661
56 3 0.9161 0.9161 0.9161
57 3 0.8339 0.1661 0.6661
58 3 0.5839 0.0839 0.4161
59 3 0.3339 0.1661 0.1661
60 3 0.5839 0.5839 0.9161
61 3 0.1661 0.8339 0.6661
62 4 0.625 0.375 0.375
63 4 0.375 0.875 0.125
64 4 0.875 0.625 0.875
65 4 0.875 0.875 0.625
66 4 0.875 0.125 0.375
67 4 0.625 0.125 0.125
68 4 0.375 0.125 0.875
69 4 0.625 0.625 0.625
70 4 0.125 0.875 0.375
71 5 0.75 0.75 0.75
72 5 0.0 0.0 0.5
73 2 0.5 0.3097 0.5
74 2 0.0597 0.25 0.75
75 2 0.0 0.6903 0.0
76 2 0.4403 0.75 0.25
77 2 0.5597 0.25 0.25
78 2 0.5 0.1903 0.0
79 2 0.4403 0.25 0.75
80 2 0.5 0.6903 0.5
81 2 0.9403 0.25 0.25
82 2 0.5 0.8097 0.0
83 2 0.9403 0.75 0.75
84 2 0.0 0.8097 0.5
85 2 0.0597 0.75 0.25
86 2 0.0 0.3097 0.0
87 2 0.5597 0.75 0.75
88 2 0.0 0.1903 0.5
89 3 0.6661 0.6661 0.3339
90 3 0.3339 0.3339 0.3339
91 3 0.0839 0.9161 0.0839
92 3 0.9161 0.0839 0.0839
93 3 0.8339 0.3339 0.8339
94 3 0.1661 0.6661 0.8339
95 3 0.4161 0.0839 0.5839
96 3 0.5839 0.9161 0.5839
97 3 0.3339 0.8339 0.8339
98 3 0.6661 0.1661 0.8339
99 3 0.4161 0.5839 0.0839
100 3 0.5839 0.4161 0.0839
101 3 0.9161 0.5839 0.5839
102 3 0.0839 0.4161 0.5839
103 3 0.1661 0.1661 0.3339
104 3 0.8339 0.8339 0.3339
105 2 0.5 0.5 0.3097
106 2 0.75 0.25 0.0597
107 2 0.0 0.0 0.6903
108 2 0.25 0.75 0.4403
109 2 0.25 0.25 0.5597
110 2 0.5 0.0 0.1903
111 2 0.75 0.25 0.4403
112 2 0.5 0.5 0.6903
113 2 0.25 0.25 0.9403
114 2 0.5 0.0 0.8097
115 2 0.75 0.75 0.9403
116 2 0.0 0.5 0.8097
117 2 0.25 0.75 0.0597
118 2 0.0 0.0 0.3097
119 2 0.75 0.75 0.5597
120 2 0.0 0.5 0.1903
X-ray density (g/cm cub.) = 5.74
MU (1/cm) = 1174.448 Mass attenuation coefficient (cm**2/g) = 204.558
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti 2.568 6
2.4694 3
2.4694 3
2.4694 3
2.4694 3
2.4694 3
2.4694 3
2 Ti 2.568 3
2.1461 4
2.167 5
2.1461 4
3 Fe 3.144 3
2.7025 3
2.7025 3
2.7025 3
4 O ,Fe 3.264 2
2.4657 5
2.4657 5
5 O ,O 3.264 4
2.4657 4
2.4657 4
2.4657 4
2.4657 4
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 1 1 7.819 15.637 0.076 105.12 8 135.8 711.1
2 2 2 0 12.835 25.671 0.124 37.67 12 50.5 52.9
3 1 1 3 15.099 30.199 0.146 26.67 24 54.3 86.5
4 2 2 2 15.788 31.576 0.152 24.23 8 83.5 61.9
5 4 0 0 18.31 36.621 0.176 17.55 6 133.9 86.5
6 3 3 1 20.02 40.041 0.191 14.4 24 116.5 215.2
7 4 2 0 20.564 41.127 0.196 13.57 24 0.0 0.0
8 2 2 4 22.63 45.259 0.215 10.94 24 417.8 2101.8
9 1 1 5 24.086 48.173 0.228 9.5 24 714.2 5331.6
10 3 3 3 24.086 48.173 0.228 9.5 8 808.8 2279.2
11 4 4 0 26.378 52.757 0.248 7.73 12 733.8 2288.3
12 5 3 1 27.688 55.376 0.26 6.92 48 110.1 184.6
13 4 4 2 28.115 56.231 0.263 6.68 24 367.8 994.7
14 6 2 0 29.784 59.569 0.278 5.87 24 71.3 32.8
15 3 3 5 30.999 61.999 0.288 5.37 24 138.1 112.5
16 2 2 6 31.398 62.797 0.291 5.22 24 269.5 417.0
17 4 4 4 32.967 65.933 0.304 4.69 8 292.4 147.1
18 1 1 7 34.118 68.236 0.314 4.37 24 250.1 300.5
19 5 5 1 34.118 68.236 0.314 4.37 24 60.8 17.7
20 6 4 0 34.497 68.995 0.317 4.27 24 0.0 0.0
21 6 4 2 35.997 71.995 0.329 3.92 48 127.3 139.8
22 5 5 3 37.106 74.211 0.337 3.7 24 133.3 72.3
23 7 3 1 37.106 74.211 0.337 3.7 48 164.1 219.2
24 8 0 0 38.927 77.854 0.351 3.4 6 210.9 41.6
25 3 3 7 40.008 80.015 0.359 3.25 24 192.8 133.1
26 4 4 6 40.366 80.732 0.362 3.21 24 7.5 0.2
27 8 2 0 40.366 80.732 0.362 3.21 24 0.0 0.0
28 2 2 8 41.793 83.587 0.373 3.06 24 498.3 835.2
29 6 6 0 41.793 83.587 0.373 3.06 12 884.5 1315.7
30 5 5 5 42.858 85.717 0.38 2.97 8 688.2 514.9
31 7 5 1 42.858 85.717 0.38 2.97 48 5.8 0.2
32 6 6 2 43.213 86.425 0.383 2.94 24 228.4 168.6
33 8 4 0 44.628 89.255 0.393 2.85 24 96.2 29.0
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 1 1 7.819 15.637 6.5751 711.1 9.3 9.6 5.6
2 1 1 3 15.099 30.199 3.43373 86.5 1.1 1.2 5.6
3 4 0 0 18.31 36.621 2.8471 86.5 1.1 1.2 5.7
4 3 3 1 20.02 40.041 2.61268 215.2 2.8 2.9 5.7
5 2 2 4 22.63 45.259 2.32465 2101.8 27.6 27.7 5.7
6 1 1 5 24.086 48.173 2.1917 7610.8 100.0 100.0 5.7
7 4 4 0 26.378 52.757 2.0132 2288.3 30.1 29.9 5.8
8 5 3 1 27.688 55.376 1.92499 184.6 2.4 2.4 5.8
9 4 4 2 28.115 56.231 1.89807 994.7 13.1 12.9 5.8
10 3 3 5 30.999 61.999 1.73671 112.5 1.5 1.5 5.8
11 2 2 6 31.398 62.797 1.71687 417.0 5.5 5.4 5.9
12 4 4 4 32.967 65.933 1.64377 147.1 1.9 1.9 5.9
13 1 1 7 34.118 68.236 1.59469 318.3 4.2 4.1 5.9
14 6 4 2 35.997 71.995 1.52184 139.8 1.8 1.8 5.9
15 7 3 1 37.106 74.211 1.48264 291.5 3.8 3.7 6.0
16 3 3 7 40.008 80.015 1.39131 133.1 1.7 1.7 6.0
17 6 6 0 41.793 83.587 1.34214 2150.9 28.3 26.6 6.1
18 5 5 5 42.858 85.717 1.31502 515.1 6.8 6.3 6.1
19 6 6 2 43.213 86.425 1.30634 168.6 2.2 2.1 6.1
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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