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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MINRECORDITE
1
CaZn[CO(3)](2)
Hexagonal R 3(-) Z = 3
R3(-)
24 .8 .1900
Ref.Str.:
Althoff P.L. (1977)
* Amer. Mineral., 62, 772-783
Ref.Composition & Lattice:
Caravelli et al. (1982)
* Miner. Record, 13, 131
Reserv:
The coordinates of atoms are considered to equel to those
of dolomite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.8183 alpha = 90.0
b = 4.8183 beta = 90.0
c = 16.0295 gamma = 120.0
Unit cell volume (cub. angs.) = 322.28
Molar volume ( cub.cm/mol.) = 64.71
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 Ca = 1.00
2 0.0 0.0 0.5 0.0 Zn = 1.00
3 0.0 0.0 0.7577 0.0 C = 1.00
4 0.2829 0.035 0.756 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 0.7577
4 4 0.2829 0.035 0.756
5 4 0.965 0.2479 0.756
6 4 0.7521 0.7171 0.756
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 0.091
12 3 0.3333 0.6667 0.4244
13 4 0.6317 0.5812 0.0893
14 4 0.0854 0.3838 0.4227
15 4 0.4188 0.0504 0.0893
16 4 0.6162 0.7017 0.4227
17 4 0.9496 0.3683 0.0893
18 4 0.2983 0.9146 0.4227
19 3 0.0 0.0 0.2423
20 4 0.7171 0.965 0.244
21 4 0.035 0.7521 0.244
22 4 0.2479 0.2829 0.244
23 3 0.3333 0.6667 0.909
24 3 0.6667 0.3333 0.5756
25 4 0.3683 0.4188 0.9107
26 4 0.9146 0.6162 0.5773
27 4 0.5812 0.9496 0.9107
28 4 0.3838 0.2983 0.5773
29 4 0.0504 0.6317 0.9107
30 4 0.7017 0.0854 0.5773
X-ray density (g/cm cub.) = 3.48
MU (1/cm) = 180.015 Mass attenuation coefficient (cm**2/g) = 51.668
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 6
2.3855 4
2.3855 4
2.3855 4
2.3855 4
2.3855 4
2.3855 4
2 Zn 2.628 6
2.0891 4
2.0891 4
2.0891 4
2.0891 4
2.0891 4
2.0891 4
3 C 1.872 3
1.2874 4
1.2873 4
1.2874 4
4 O 3.264 8
2.9125 4
2.2293 4
2.9125 4
2.2293 4
2.9957 4
2.9957 4
3.071 4
3.0002 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 8.289 16.577 0.094 93.29 2 45.4 370.2
2 1 0 1 10.996 21.993 0.124 52.07 6 33.1 329.4
3 1 0 -2 12.012 24.024 0.135 43.3 6 66.6 1109.3
4 1 0 4 15.456 30.912 0.173 25.36 6 170.5 4259.8
5 0 0 6 16.758 33.515 0.187 21.3 2 10.4 4.4
6 1 0 -5 17.638 35.275 0.197 19.05 6 5.7 3.6
7 1 1 0 18.647 37.293 0.208 16.86 6 92.8 838.2
8 1 1 -3 20.532 41.064 0.228 13.62 6 42.6 142.7
9 1 1 3 20.532 41.064 0.228 13.62 6 86.4 587.2
10 2 0 -1 21.858 43.716 0.242 11.83 6 2.5 0.4
11 2 0 2 22.426 44.853 0.248 11.17 6 113.0 823.6
12 1 0 7 22.563 45.126 0.249 11.02 6 27.8 49.1
13 2 0 -4 24.597 49.194 0.27 9.06 6 84.5 373.8
14 1 0 -8 25.243 50.486 0.277 8.54 6 131.0 846.6
15 1 1 -6 25.501 51.003 0.279 8.34 6 99.7 479.1
16 1 1 6 25.501 51.003 0.279 8.34 6 124.4 745.6
17 0 0 9 25.625 51.251 0.281 8.25 2 11.4 2.1
18 2 0 5 26.135 52.271 0.286 7.89 6 44.5 90.2
19 1 2 -1 29.39 58.781 0.319 6.05 6 66.8 155.8
20 2 1 1 29.39 58.781 0.319 6.05 6 10.2 3.7
21 1 2 2 29.852 59.704 0.323 5.84 6 106.4 381.4
22 2 1 -2 29.852 59.704 0.323 5.84 6 77.8 204.2
23 2 0 -7 29.964 59.928 0.324 5.79 6 37.9 48.0
24 1 0 10 30.982 61.965 0.334 5.37 6 57.6 102.8
25 1 2 -4 31.659 63.318 0.341 5.12 6 80.9 193.7
26 2 1 4 31.659 63.318 0.341 5.12 6 91.7 248.8
27 2 0 8 32.209 64.417 0.346 4.94 6 82.9 196.1
28 1 1 -9 32.537 65.073 0.349 4.83 6 63.8 113.5
29 1 1 9 32.537 65.073 0.349 4.83 6 19.6 10.7
30 1 2 5 32.977 65.954 0.353 4.69 6 19.8 10.6
31 2 1 -5 32.977 65.954 0.353 4.69 6 43.5 51.3
32 3 0 0 33.627 67.255 0.359 4.5 6 124.1 400.5
33 1 0 -11 34.049 68.098 0.363 4.39 6 36.2 33.2
34 3 0 -3 34.907 69.814 0.371 4.17 6 31.8 24.3
35 3 0 3 34.907 69.814 0.371 4.17 6 14.8 5.3
36 0 0 12 35.215 70.43 0.374 4.09 2 145.2 166.1
37 1 2 -7 36.372 72.744 0.385 3.84 6 20.2 9.1
38 2 1 7 36.372 72.744 0.385 3.84 6 44.9 44.8
39 2 0 -10 37.3 74.6 0.393 3.66 6 91.5 177.1
40 1 2 8 38.429 76.858 0.403 3.48 6 56.9 64.9
41 2 1 -8 38.429 76.858 0.403 3.48 6 91.7 168.7
42 3 0 -6 38.635 77.269 0.405 3.44 6 43.9 38.4
43 3 0 6 38.635 77.269 0.405 3.44 6 40.5 32.6
44 2 2 0 39.752 79.503 0.415 3.29 6 76.0 109.6
45 2 0 11 40.148 80.295 0.419 3.24 6 1.6 0.0
46 1 0 13 40.648 81.295 0.423 3.18 6 6.9 0.9
47 2 2 -3 40.958 81.917 0.426 3.14 6 28.2 14.5
48 2 2 3 40.958 81.917 0.426 3.14 6 5.1 0.5
49 1 1 -12 41.251 82.501 0.428 3.11 6 80.7 117.2
50 1 1 12 41.251 82.501 0.428 3.11 6 49.9 44.7
51 1 3 1 41.859 83.719 0.433 3.05 6 30.4 16.3
52 3 1 -1 41.859 83.719 0.433 3.05 6 13.0 3.0
53 1 3 -2 42.258 84.517 0.437 3.02 6 65.9 75.7
54 3 1 2 42.258 84.517 0.437 3.02 6 22.4 8.8
55 1 2 -10 43.249 86.497 0.445 2.94 6 68.0 78.3
56 2 1 10 43.249 86.497 0.445 2.94 6 72.4 88.9
57 1 3 4 43.85 87.7 0.45 2.89 6 80.6 108.6
58 3 1 -4 43.85 87.7 0.45 2.89 6 118.9 236.4
59 1 0 -14 44.236 88.473 0.453 2.87 6 53.2 46.8
60 2 2 -6 44.544 89.088 0.455 2.85 6 71.9 85.2
61 2 2 6 44.544 89.088 0.455 2.85 6 67.1 74.1
62 3 0 -9 44.641 89.281 0.456 2.85 6 3.1 0.2
63 3 0 9 44.641 89.281 0.456 2.85 6 9.7 1.5
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 8.289 16.577 5.34317 370.2 8.7 8.8 5.6
2 1 0 1 10.996 21.993 4.03819 329.4 7.7 7.8 5.6
3 1 0 2 12.012 24.024 3.70119 1109.3 26.0 26.2 5.6
4 1 0 4 15.456 30.912 2.89034 4259.8 100.0 100.0 5.6
5 1 1 0 18.647 37.293 2.40915 838.2 19.7 19.6 5.7
6 1 1 3 20.532 41.064 2.19623 729.9 17.1 17.0 5.7
7 2 0 2 22.426 44.853 2.01909 823.6 19.3 19.1 5.7
8 1 0 7 22.563 45.126 2.00751 49.1 1.2 1.1 5.7
9 2 0 4 24.597 49.194 1.85059 373.8 8.8 8.6 5.7
10 1 0 8 25.243 50.486 1.80624 846.6 19.9 19.5 5.8
11 1 1 6 25.501 51.003 1.78913 1224.7 28.8 28.2 5.8
12 2 0 5 26.135 52.271 1.74868 90.2 2.1 2.1 5.8
13 1 2 1 29.39 58.781 1.56958 159.5 3.7 3.6 5.8
14 1 2 2 29.852 59.704 1.54748 585.6 13.7 13.3 5.8
15 2 0 7 29.964 59.928 1.54225 48.0 1.1 1.1 5.8
16 1 0 10 30.982 61.965 1.49634 102.8 2.4 2.3 5.8
17 2 1 4 31.659 63.318 1.46759 442.5 10.4 10.0 5.9
18 2 0 8 32.209 64.417 1.44517 196.1 4.6 4.4 5.9
19 1 1 9 32.537 65.073 1.43217 124.2 2.9 2.8 5.9
20 2 1 5 32.977 65.954 1.41518 62.0 1.5 1.4 5.9
21 3 0 0 33.627 67.255 1.39092 400.5 9.4 9.0 5.9
22 0 0 12 35.215 70.43 1.33579 166.1 3.9 3.7 5.9
23 2 1 7 36.372 72.744 1.29889 53.9 1.3 1.2 6.0
24 2 0 10 37.3 74.6 1.27111 177.1 4.2 3.9 6.0
25 2 1 8 38.429 76.858 1.2393 233.7 5.5 5.2 6.0
26 3 0 6 38.635 77.269 1.23373 71.0 1.7 1.6 6.0
27 2 2 0 39.752 79.503 1.20457 109.6 2.6 2.4 6.0
28 1 1 12 41.251 82.501 1.16823 161.9 3.8 3.5 6.1
29 1 3 2 42.258 84.517 1.14544 84.5 2.0 1.8 6.1
30 2 1 10 43.249 86.497 1.12423 167.3 3.9 3.6 6.1
31 3 1 4 43.85 87.7 1.11188 345.0 8.1 7.4 6.2
32 1 0 14 44.236 88.473 1.10415 46.8 1.1 1.0 6.2
33 2 2 6 44.544 89.088 1.09811 159.4 3.7 3.4 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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