Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
GITTINSITE
1, f-keldyshite
CaZrSi(2)O(7)
Monoclinic C 2 Z = 2
R =0.031 NR =513
18 .7 .1990
Ref.Str.:
J.N. Roelofsen-Ahl, R.C. Peterson (1989)
* Canad. Mineral., 27, 703-708
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 6.852 alpha = 90.0
b = 8.659 beta = 101.69
c = 4.686 gamma = 90.0
Unit cell volume (cub. angs.) = 272.26
Molar volume ( cub.cm/mol.) = 82.0
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.314 0.5 0.74 Zn = 1.00
2 0.0 0.7063 0.5 1.36 Ca = 1.00
3 0.2123 0.992 0.9187 0.83 Si = 1.00
4 0.0 0.9387 0.0 1.61 O = 1.00
5 0.3734 0.0 0.2196 1.06 O = 1.00
6 0.1885 0.1549 0.7405 1.42 O = 1.00
7 0.264 0.8539 0.7103 1.08 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.314 0.5
2 2 0.0 0.7063 0.5
3 3 0.2123 0.992 0.9187
4 4 0.0 0.9387 0.0
5 5 0.3734 0.0 0.2196
6 6 0.1885 0.1549 0.7405
7 7 0.264 0.8539 0.7103
8 3 0.7877 0.992 0.0813
9 5 0.6266 0.0 0.7804
10 6 0.8115 0.1549 0.2595
11 7 0.736 0.8539 0.2897
12 1 0.5 0.814 0.5
13 2 0.5 0.2063 0.5
14 3 0.2877 0.492 0.0813
15 4 0.5 0.4387 0.0
16 5 0.1266 0.5 0.7804
17 6 0.3115 0.6549 0.2595
18 7 0.236 0.3539 0.2897
19 3 0.7123 0.492 0.9187
20 5 0.8734 0.5 0.2196
21 6 0.6885 0.6549 0.7405
22 7 0.764 0.3539 0.7103
X-ray density (g/cm cub.) = 3.34
MU (1/cm) = 184.466 Mass attenuation coefficient (cm**2/g) = 55.285
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Zn 2.628 6
2.0607 6
2.0607 6
2.1473 5
2.086 7
2.1473 5
2.086 7
2 Ca 2.88 6
2.2703 7
2.2703 7
2.2821 5
2.6455 6
2.2821 5
2.6455 6
3 Si 2.1 4
1.6428 4
1.6065 5
1.6304 6
1.6277 7
4 O 3.264 6
2.6115 5
2.6996 6
2.5786 7
2.6115 5
2.6996 6
2.5786 7
5 O 3.264 11
2.6115 4
3.2581 6
2.7003 6
2.8545 7
2.6708 7
2.8405 5
2.9483 5
3.2585 6
2.7478 7
3.0293 6
3.242 7
6 O 3.264 9
2.6996 4
2.7003 5
3.2581 5
2.6665 7
3.2585 5
3.0649 6
3.0293 5
3.0592 7
2.7957 7
7 O 3.264 8
2.5786 4
2.6708 5
2.8545 5
2.6665 6
2.7478 5
3.242 5
3.0592 6
2.7957 6
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 0 8.351 16.701 0.094 91.88 4 28.6 405.7
2 0 0 1 9.663 19.327 0.109 68.06 2 33.1 201.7
3 0 2 0 10.248 20.497 0.115 60.27 2 34.8 196.9
4 1 1 -1 11.749 23.497 0.132 45.35 4 24.1 142.0
5 2 0 0 13.273 26.547 0.149 35.09 2 9.8 9.1
6 1 1 1 13.822 27.644 0.155 32.2 4 77.4 1039.9
7 0 2 1 14.158 28.317 0.159 30.6 4 112.0 2069.5
8 2 0 -1 14.802 29.605 0.166 27.82 2 136.3 1395.1
9 2 2 0 16.886 33.771 0.189 20.95 4 72.9 600.8
10 1 3 0 16.889 33.778 0.189 20.94 4 54.7 338.3
11 2 0 1 18.099 36.198 0.202 18.0 2 43.7 92.8
12 2 2 -1 18.139 36.279 0.202 17.91 4 9.4 8.5
13 1 3 -1 18.885 37.771 0.21 16.39 4 18.5 30.3
14 0 0 2 19.616 39.233 0.218 15.07 2 41.6 70.3
15 1 1 -2 20.107 40.214 0.223 14.27 4 18.3 25.8
16 1 3 1 20.302 40.604 0.225 13.96 4 84.1 533.1
17 3 1 0 20.836 41.672 0.231 13.18 4 31.4 70.1
18 0 4 0 20.844 41.688 0.231 13.16 2 34.5 42.2
19 2 2 1 20.977 41.955 0.232 12.98 4 56.2 221.0
20 3 1 -1 21.242 42.485 0.235 12.62 4 59.6 241.6
21 2 0 -2 21.489 42.977 0.238 12.3 2 68.0 153.6
22 0 2 2 22.331 44.661 0.247 11.28 4 39.7 95.9
23 1 1 2 22.74 45.48 0.251 10.82 4 17.8 18.6
24 0 4 1 23.168 46.337 0.255 10.38 4 44.0 108.4
25 2 2 -2 24.031 48.063 0.264 9.55 4 86.3 383.9
26 3 1 1 24.964 49.928 0.274 8.76 4 25.3 30.3
27 2 4 0 25.054 50.108 0.275 8.69 4 15.2 10.8
28 1 3 -2 25.215 50.43 0.277 8.56 4 43.4 86.9
29 3 3 0 25.829 51.659 0.283 8.1 4 55.5 134.9
30 2 4 -1 25.98 51.959 0.284 8.0 4 54.9 130.2
31 3 1 -2 26.015 52.03 0.285 7.97 4 30.5 40.1
32 3 3 -1 26.175 52.349 0.286 7.86 4 61.9 162.7
33 2 0 2 26.325 52.65 0.288 7.76 2 94.8 188.0
34 4 0 -1 27.12 54.239 0.296 7.25 2 17.9 6.3
35 4 0 0 27.335 54.67 0.298 7.12 2 82.6 131.2
36 1 5 0 27.346 54.692 0.298 7.12 4 68.2 178.6
37 1 3 2 27.466 54.932 0.299 7.05 4 100.5 383.8
38 2 4 1 28.188 56.375 0.307 6.64 4 32.8 38.7
39 2 2 2 28.543 57.086 0.31 6.46 4 47.1 77.3
40 1 5 -1 28.752 57.504 0.312 6.35 4 51.2 89.7
41 0 4 2 29.288 58.577 0.318 6.09 4 32.6 34.9
42 4 2 -1 29.297 58.594 0.318 6.09 4 73.7 178.3
43 3 3 1 29.43 58.86 0.319 6.03 4 62.6 127.4
44 4 2 0 29.502 59.004 0.32 5.99 4 48.8 77.0
45 1 5 1 29.801 59.602 0.323 5.86 4 57.5 104.5
46 1 1 -3 30.083 60.167 0.325 5.74 4 10.9 3.7
47 0 0 3 30.237 60.475 0.327 5.67 2 41.8 26.7
48 3 3 -2 30.375 60.749 0.328 5.62 4 49.5 74.3
49 2 0 -3 30.622 61.244 0.331 5.52 2 53.4 42.4
50 2 4 -2 30.71 61.419 0.331 5.48 4 40.3 48.0
51 4 0 -2 30.729 61.458 0.332 5.47 2 90.8 121.7
52 4 0 1 31.324 62.648 0.337 5.25 2 56.9 45.7
53 0 6 0 32.259 64.517 0.346 4.92 2 82.4 90.2
54 0 2 3 32.282 64.564 0.347 4.91 4 33.9 30.4
55 3 1 2 32.335 64.67 0.347 4.89 4 47.6 59.9
56 2 2 -3 32.653 65.305 0.35 4.79 4 46.9 56.9
57 4 2 -2 32.756 65.512 0.351 4.76 4 16.6 7.1
58 1 1 3 33.093 66.186 0.354 4.66 4 53.4 71.6
59 4 2 1 33.331 66.662 0.357 4.59 4 45.8 51.9
60 1 5 -2 33.716 67.431 0.36 4.48 4 57.9 80.9
61 3 1 -3 33.823 67.646 0.361 4.45 4 27.9 18.7
62 0 6 1 34.022 68.045 0.363 4.39 4 11.6 3.2
63 1 3 -3 34.116 68.231 0.364 4.37 4 87.0 178.4
64 3 5 0 34.231 68.462 0.365 4.34 4 58.3 79.7
65 3 5 -1 34.523 69.046 0.368 4.26 4 50.0 57.4
66 2 4 2 34.651 69.301 0.369 4.23 4 11.7 3.1
67 5 1 -1 34.849 69.697 0.371 4.18 4 28.6 18.5
68 4 4 -1 35.33 70.66 0.375 4.07 4 37.8 31.4
69 5 1 0 35.51 71.02 0.377 4.03 4 31.0 20.9
70 4 4 0 35.515 71.031 0.377 4.03 4 11.4 2.8
71 2 6 0 35.523 71.046 0.377 4.02 4 18.6 7.5
72 1 5 2 35.629 71.257 0.378 4.0 4 31.3 21.1
73 3 3 2 36.235 72.469 0.384 3.87 4 7.0 1.0
74 2 6 -1 36.281 72.561 0.384 3.86 4 67.2 94.2
75 2 0 3 36.461 72.922 0.386 3.82 2 52.9 28.9
76 1 3 3 36.955 73.909 0.39 3.73 4 17.4 6.1
77 3 5 1 37.349 74.698 0.394 3.66 4 15.1 4.5
78 4 0 -3 37.509 75.018 0.395 3.63 2 13.1 1.7
79 5 1 -2 37.583 75.167 0.396 3.61 4 17.7 6.1
80 3 3 -3 37.651 75.303 0.397 3.6 4 18.7 6.8
81 0 4 3 38.069 76.138 0.4 3.53 4 24.3 11.3
82 2 6 1 38.139 76.278 0.401 3.52 4 22.1 9.2
83 3 5 -2 38.192 76.384 0.401 3.51 4 52.3 51.9
84 2 2 3 38.341 76.681 0.403 3.49 4 43.5 35.7
85 4 0 2 38.412 76.825 0.403 3.48 2 38.6 14.0
86 2 4 -3 38.414 76.829 0.403 3.48 4 24.5 11.2
87 4 4 -2 38.511 77.022 0.404 3.46 4 48.1 43.2
88 5 3 -1 38.635 77.27 0.405 3.44 4 21.8 8.8
89 4 4 1 39.049 78.098 0.409 3.38 4 11.6 2.5
90 0 6 2 39.091 78.181 0.409 3.38 4 14.2 3.7
91 5 3 0 39.272 78.543 0.411 3.35 4 64.4 75.1
92 1 7 0 39.286 78.572 0.411 3.35 4 27.4 13.5
93 4 2 -3 39.372 78.743 0.412 3.34 4 63.7 73.0
94 5 1 1 39.5 79.0 0.413 3.32 4 61.3 67.2
95 4 2 2 40.262 80.525 0.42 3.22 4 27.4 13.1
96 2 6 -2 40.343 80.685 0.42 3.21 4 6.7 0.8
97 1 7 -1 40.472 80.944 0.421 3.2 4 49.4 42.0
98 5 3 -2 41.283 82.566 0.428 3.11 4 35.0 20.5
99 1 7 1 41.376 82.752 0.429 3.1 4 24.6 10.1
100 1 1 -4 41.594 83.188 0.431 3.08 4 50.5 42.4
101 2 0 -4 41.616 83.232 0.431 3.07 2 40.2 13.4
102 1 5 -3 41.622 83.244 0.431 3.07 4 18.3 5.6
103 3 1 3 42.153 84.306 0.436 3.02 4 16.1 4.2
104 0 0 4 42.179 84.357 0.436 3.02 2 53.0 22.9
105 6 0 -1 42.461 84.923 0.438 3.0 2 42.1 14.3
106 5 3 1 43.16 86.32 0.444 2.94 4 13.4 2.9
107 2 2 -4 43.437 86.874 0.446 2.92 4 23.9 9.0
108 5 1 -3 43.5 87.001 0.447 2.92 4 18.8 5.6
109 6 0 0 43.534 87.068 0.447 2.92 2 38.0 11.3
110 3 5 2 43.625 87.249 0.448 2.91 4 69.6 76.1
111 2 4 3 43.841 87.682 0.45 2.89 4 17.0 4.5
112 2 6 2 43.942 87.884 0.45 2.89 4 28.9 13.1
113 0 2 4 43.996 87.993 0.451 2.88 4 36.0 20.2
114 3 1 -4 44.063 88.126 0.451 2.88 4 15.7 3.8
115 6 2 -1 44.278 88.557 0.453 2.87 4 26.6 10.9
116 1 5 3 44.314 88.629 0.453 2.87 4 65.0 65.4
117 4 6 -1 44.581 89.161 0.456 2.85 4 13.5 2.8
118 6 0 -2 44.624 89.247 0.456 2.85 2 22.9 4.0
119 4 6 0 44.756 89.512 0.457 2.84 4 27.2 11.3
120 4 4 -3 44.849 89.697 0.458 2.84 4 20.1 6.2
121 1 7 -2 44.887 89.774 0.458 2.83 4 23.9 8.8
122 3 5 -3 44.986 89.972 0.459 2.83 4 42.5 27.6
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 0 8.351 16.701 5.30384 405.7 19.6 19.8 5.6
2 0 0 1 9.663 19.327 4.5888 201.7 9.7 9.8 5.6
3 0 2 0 10.248 20.497 4.3295 196.9 9.5 9.6 5.6
4 1 1 -1 11.749 23.497 3.78297 142.0 6.9 6.9 5.6
5 1 1 1 13.822 27.644 3.22414 1039.9 50.2 50.3 5.6
6 0 2 1 14.158 28.317 3.1491 2069.5 100.0 100.0 5.6
7 2 0 -1 14.802 29.605 3.01494 1395.1 67.4 67.3 5.6
8 2 2 0 16.886 33.771 2.65192 939.1 45.4 45.2 5.7
9 2 0 1 18.099 36.198 2.4795 92.8 4.5 4.5 5.7
10 1 3 -1 18.885 37.771 2.37977 30.3 1.5 1.5 5.7
11 0 0 2 19.616 39.233 2.2944 70.3 3.4 3.4 5.7
12 1 1 -2 20.107 40.214 2.24063 25.8 1.2 1.2 5.7
13 1 3 1 20.302 40.604 2.22005 533.1 25.8 25.5 5.7
14 3 1 0 20.836 41.672 2.16555 112.2 5.4 5.4 5.7
15 2 2 1 20.977 41.955 2.15163 221.0 10.7 10.5 5.7
16 3 1 -1 21.242 42.485 2.126 241.6 11.7 11.5 5.7
17 2 0 -2 21.489 42.977 2.10277 153.6 7.4 7.3 5.7
18 0 2 2 22.331 44.661 2.02732 95.9 4.6 4.6 5.7
19 0 4 1 23.168 46.337 1.95783 108.4 5.2 5.2 5.7
20 2 2 -2 24.031 48.063 1.89148 383.9 18.5 18.2 5.7
21 3 1 1 24.964 49.928 1.8251 30.3 1.5 1.4 5.7
22 1 3 -2 25.215 50.43 1.8081 86.9 4.2 4.1 5.8
23 3 3 0 25.829 51.659 1.76795 134.9 6.5 6.4 5.8
24 2 4 -1 25.98 51.959 1.75843 130.2 6.3 6.1 5.8
25 3 1 -2 26.015 52.03 1.7562 40.1 1.9 1.9 5.8
26 3 3 -1 26.175 52.349 1.74623 162.7 7.9 7.7 5.8
27 2 0 2 26.325 52.65 1.73697 188.0 9.1 8.9 5.8
28 1 5 0 27.346 54.692 1.67685 309.8 15.0 14.6 5.8
29 1 3 2 27.466 54.932 1.67009 383.8 18.5 18.0 5.8
30 2 4 1 28.188 56.375 1.63071 38.7 1.9 1.8 5.8
31 2 2 2 28.543 57.086 1.61207 77.3 3.7 3.6 5.8
32 1 5 -1 28.752 57.504 1.60134 89.7 4.3 4.2 5.8
33 4 2 -1 29.297 58.594 1.57412 213.3 10.3 10.0 5.8
34 3 3 1 29.43 58.86 1.56766 127.4 6.2 6.0 5.8
35 4 2 0 29.502 59.004 1.56417 77.0 3.7 3.6 5.8
36 1 5 1 29.801 59.602 1.54989 104.5 5.0 4.9 5.8
37 0 0 3 30.237 60.475 1.5296 26.7 1.3 1.2 5.8
38 3 3 -2 30.375 60.749 1.52334 74.3 3.6 3.5 5.8
39 2 0 -3 30.622 61.244 1.51223 42.4 2.0 2.0 5.8
40 4 0 -2 30.729 61.458 1.50747 169.7 8.2 7.9 5.8
41 4 0 1 31.324 62.648 1.48166 45.7 2.2 2.1 5.8
42 0 6 0 32.259 64.517 1.44317 120.7 5.8 5.6 5.9
43 3 1 2 32.335 64.67 1.44013 59.9 2.9 2.8 5.9
44 2 2 -3 32.653 65.305 1.42765 56.9 2.8 2.6 5.9
45 1 1 3 33.093 66.186 1.41077 71.6 3.5 3.3 5.9
46 4 2 1 33.331 66.662 1.40185 51.9 2.5 2.4 5.9
47 1 5 -2 33.716 67.431 1.38771 80.9 3.9 3.7 5.9
48 1 3 -3 34.116 68.231 1.37338 178.4 8.6 8.2 5.9
49 3 5 0 34.231 68.462 1.36931 79.7 3.9 3.7 5.9
50 3 5 -1 34.523 69.046 1.35915 57.4 2.8 2.6 5.9
51 4 4 -1 35.33 70.66 1.33201 31.4 1.5 1.4 5.9
52 5 1 0 35.51 71.02 1.32614 31.2 1.5 1.4 5.9
53 1 5 2 35.629 71.257 1.3223 21.1 1.0 1.0 5.9
54 2 6 -1 36.281 72.561 1.30172 94.2 4.6 4.3 6.0
55 2 0 3 36.461 72.922 1.29617 28.9 1.4 1.3 6.0
56 3 5 -2 38.192 76.384 1.2458 51.9 2.5 2.4 6.0
57 2 2 3 38.341 76.681 1.24172 35.7 1.7 1.6 6.0
58 4 0 2 38.412 76.825 1.23975 25.2 1.2 1.1 6.0
59 4 4 -2 38.511 77.022 1.23707 43.2 2.1 2.0 6.0
60 5 3 0 39.272 78.543 1.21688 88.6 4.3 4.0 6.0
61 4 2 -3 39.372 78.743 1.21428 73.0 3.5 3.3 6.0
62 5 1 1 39.5 79.0 1.21098 67.2 3.2 3.0 6.0
63 1 7 -1 40.472 80.944 1.18673 42.0 2.0 1.9 6.1
64 1 1 -4 41.594 83.188 1.16033 61.3 3.0 2.7 6.1
65 0 0 4 42.179 84.357 1.1472 27.1 1.3 1.2 6.1
66 3 5 2 43.625 87.249 1.11646 76.1 3.7 3.4 6.2
67 1 5 3 44.314 88.629 1.10261 65.4 3.2 2.9 6.2
68 3 5 -3 44.986 89.972 1.08961 27.6 1.3 1.2 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)
|