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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LUKECHANGITE_CE
1
Na(3)Ce(2)[CO(3)](4)F
Hexagonal P 6(3)/mmc Z = 2
R =0.034 NR =1549
23 .6 .1998
Ref.Str.:
Grice J.D., Chao G.Y. (1997)
* Amer. Mineral., 82, 1255-1260
Reserv:
D.T.N.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.0612 alpha = 90.0
b = 5.0612 beta = 90.0
c = 22.82 gamma = 120.0
Unit cell volume (cub. angs.) = 506.24
Molar volume ( cub.cm/mol.) = 152.46
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.4777 0.03 Na = 1.00
2 0.0 0.0 0.25 0.02 Na = 1.00
3 0.6667 0.3333 0.3545 0.08 Ce = 1.00
4 0.0 0.0 0.4358 0.01 C = 1.00
5 0.3333 0.6667 0.3239 0.01 C = 1.00
6 0.2896 0.1448 0.4375 0.04 O = 1.00
7 0.187 0.374 0.3241 0.02 O = 1.00
8 0.6667 0.3333 0.25 0.02 F = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.4777
2 2 0.0 0.0 0.25
3 3 0.6667 0.3333 0.3545
4 4 0.0 0.0 0.4358
5 5 0.3333 0.6667 0.3239
6 6 0.2896 0.1448 0.4375
7 7 0.187 0.374 0.3241
8 8 0.6667 0.3333 0.25
9 6 0.8552 0.1448 0.4375
10 6 0.8552 0.7104 0.4375
11 7 0.626 0.813 0.3241
12 7 0.187 0.813 0.3241
13 1 0.6667 0.3333 0.9777
14 2 0.0 0.0 0.75
15 3 0.3333 0.6667 0.8545
16 4 0.0 0.0 0.9358
17 5 0.6667 0.3333 0.8239
18 6 0.7104 0.8552 0.9375
19 7 0.813 0.626 0.8241
20 8 0.3333 0.6667 0.75
21 6 0.1448 0.8552 0.9375
22 6 0.1448 0.2896 0.9375
23 7 0.374 0.187 0.8241
24 7 0.813 0.187 0.8241
25 1 0.3333 0.6667 0.0223
26 3 0.6667 0.3333 0.1455
27 4 0.0 0.0 0.0642
28 5 0.3333 0.6667 0.1761
29 6 0.2896 0.1448 0.0625
30 7 0.187 0.374 0.1759
31 6 0.8552 0.1448 0.0625
32 6 0.8552 0.7104 0.0625
33 7 0.626 0.813 0.1759
34 7 0.187 0.813 0.1759
35 1 0.6667 0.3333 0.5223
36 3 0.3333 0.6667 0.6455
37 4 0.0 0.0 0.5642
38 5 0.6667 0.3333 0.6761
39 6 0.7104 0.8552 0.5625
40 7 0.813 0.626 0.6759
41 6 0.1448 0.8552 0.5625
42 6 0.1448 0.2896 0.5625
43 7 0.374 0.187 0.6759
44 7 0.813 0.187 0.6759
X-ray density (g/cm cub.) = 3.99
MU (1/cm) = 678.518 Mass attenuation coefficient (cm**2/g) = 170.099
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Na 2.808 9
2.6983 6
2.6988 6
2.6986 6
2.6986 6
2.6988 6
2.6983 6
2.5449 6
2.5447 6
2.5449 6
2 Na 2.808 6
2.3551 7
2.3551 7
2.3552 7
2.3551 7
2.3551 7
2.3552 7
3 Ce 2.856 10
2.5139 6
2.6298 7
2.6303 7
2.3847 8
2.5136 6
2.5139 6
2.6302 7
2.6298 7
2.63 7
2.63 7
4 C 1.872 3
1.2699 6
1.2699 6
1.2699 6
5 C 1.872 3
1.2829 7
1.2829 7
1.2825 7
6 O 3.264 8
2.9857 7
2.8626 6
2.1986 6
2.8626 6
2.1986 6
2.9857 7
3.1222 6
3.1222 6
7 O 3.264 8
2.9857 6
3.049 8
3.0486 8
2.9857 6
2.2218 7
2.8394 7
2.2218 7
2.8394 7
8 F 3.228 12
3.0486 7
3.049 7
3.049 7
3.0486 7
3.0488 7
3.0487 7
3.0486 7
3.049 7
3.049 7
3.0486 7
3.0488 7
3.0487 7
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 2 3.871 7.742 0.044 435.85 2 41.0 573.0
2 0 0 4 7.76 15.519 0.088 106.76 2 141.5 1668.7
3 1 0 0 10.122 20.243 0.114 61.85 6 68.4 676.9
4 1 0 1 10.309 20.617 0.116 59.54 12 108.9 3307.3
5 1 0 2 10.851 21.702 0.122 53.53 12 32.9 271.2
6 0 0 6 11.685 23.37 0.131 45.87 2 148.9 794.3
7 1 0 3 11.702 23.404 0.132 45.73 12 62.0 824.1
8 1 0 4 12.804 25.608 0.144 37.86 12 79.5 1121.8
9 1 0 5 14.102 28.205 0.158 30.86 12 123.7 2212.5
10 1 0 6 15.554 31.108 0.174 25.02 12 120.7 1708.2
11 0 0 8 15.666 31.333 0.175 24.63 2 21.6 8.9
12 1 0 7 17.126 34.252 0.191 20.31 12 52.3 260.3
13 1 1 0 17.721 35.442 0.198 18.85 6 231.8 2372.0
14 1 1 2 18.167 36.333 0.202 17.85 12 43.1 155.2
15 1 0 8 18.795 37.59 0.209 16.57 12 72.7 410.1
16 1 1 4 19.45 38.9 0.216 15.36 12 91.3 599.3
17 0 0 10 19.727 39.455 0.219 14.88 2 237.2 653.7
18 1 0 9 20.546 41.092 0.228 13.59 12 133.0 1126.5
19 2 0 0 20.578 41.155 0.228 13.55 6 142.3 642.3
20 2 0 1 20.677 41.353 0.229 13.4 12 138.4 1201.4
21 2 0 2 20.971 41.943 0.232 12.99 12 6.2 2.4
22 1 1 6 21.445 42.89 0.237 12.35 12 107.2 664.3
23 2 0 3 21.455 42.91 0.237 12.34 12 17.5 17.6
24 2 0 4 22.118 44.236 0.244 11.52 12 77.3 322.4
25 1 0 10 22.368 44.736 0.247 11.23 12 45.0 106.4
26 2 0 5 22.948 45.896 0.253 10.6 12 214.1 2276.7
27 0 0 12 23.895 47.789 0.263 9.68 2 72.1 39.2
28 2 0 6 23.932 47.864 0.263 9.64 12 95.9 415.4
29 1 1 8 24.01 48.021 0.264 9.57 12 129.6 752.9
30 1 0 11 24.254 48.509 0.267 9.35 12 115.4 583.0
31 2 0 7 25.057 50.113 0.275 8.69 12 2.2 0.2
32 1 0 12 26.202 52.404 0.287 7.84 12 10.9 4.4
33 2 0 8 26.31 52.621 0.288 7.77 12 1.1 0.0
34 1 1 10 27.034 54.068 0.295 7.31 12 162.6 904.8
35 2 0 9 27.682 55.365 0.302 6.92 12 107.0 371.3
36 2 1 0 27.707 55.415 0.302 6.91 12 61.2 121.2
37 2 1 1 27.787 55.573 0.303 6.86 24 104.4 701.0
38 2 1 2 28.023 56.047 0.305 6.73 24 10.7 7.2
39 0 0 14 28.201 56.402 0.307 6.64 2 96.6 48.3
40 1 0 13 28.209 56.418 0.307 6.63 12 131.3 535.5
41 2 1 3 28.415 56.83 0.309 6.52 24 53.5 174.6
42 2 1 4 28.958 57.916 0.314 6.25 24 56.6 187.6
43 2 0 10 29.164 58.328 0.316 6.15 12 67.5 131.3
44 2 1 5 29.646 59.292 0.321 5.93 24 104.7 608.3
45 1 0 14 30.277 60.554 0.327 5.66 12 52.5 73.1
46 1 1 12 30.443 60.885 0.329 5.59 12 14.3 5.4
47 2 1 6 30.474 60.949 0.329 5.57 24 56.1 164.5
48 2 0 11 30.749 61.497 0.332 5.47 12 82.4 173.7
49 2 1 7 31.436 62.873 0.339 5.2 24 17.3 14.5
50 3 0 0 31.817 63.635 0.342 5.07 6 174.0 359.5
51 3 0 1 31.89 63.78 0.343 5.04 12 27.0 17.2
52 3 0 2 32.108 64.216 0.345 4.97 12 34.4 27.6
53 1 0 15 32.408 64.817 0.348 4.87 12 99.5 225.8
54 2 0 12 32.431 64.863 0.348 4.86 12 6.3 0.9
55 3 0 3 32.469 64.939 0.348 4.85 12 16.5 6.2
56 2 1 8 32.526 65.052 0.349 4.83 24 47.7 103.0
57 0 0 16 32.689 65.377 0.351 4.78 2 10.9 0.4
58 3 0 4 32.972 65.944 0.353 4.69 12 77.5 132.0
59 3 0 5 33.612 67.224 0.359 4.51 12 5.9 0.7
60 2 1 9 33.739 67.477 0.361 4.47 24 97.8 400.6
61 1 1 14 34.202 68.404 0.365 4.35 12 105.7 227.2
62 2 0 13 34.209 68.419 0.365 4.34 12 33.1 22.3
63 3 0 6 34.387 68.773 0.367 4.3 12 89.4 160.9
64 1 0 16 34.607 69.214 0.369 4.24 12 67.4 90.3
65 2 1 10 35.069 70.138 0.373 4.13 24 54.8 116.2
66 3 0 7 35.292 70.583 0.375 4.08 12 26.5 13.4
67 2 0 14 36.082 72.164 0.382 3.9 12 52.6 50.6
68 3 0 8 36.324 72.647 0.384 3.85 12 110.2 219.2
69 2 1 11 36.514 73.028 0.386 3.81 24 105.9 400.3
70 1 0 17 36.88 73.759 0.39 3.74 12 16.3 4.6
71 0 0 18 37.415 74.83 0.394 3.64 2 81.0 18.7
72 3 0 9 37.479 74.959 0.395 3.63 12 16.2 4.5
73 2 2 0 37.501 75.002 0.395 3.63 6 248.4 524.1
74 2 2 2 37.771 75.542 0.398 3.58 12 27.5 12.7
75 2 0 15 38.05 76.101 0.4 3.54 12 73.8 90.2
76 2 1 12 38.072 76.144 0.4 3.53 24 20.3 13.7
77 1 1 16 38.312 76.624 0.402 3.49 12 59.6 58.2
78 2 2 4 38.577 77.154 0.405 3.45 12 86.7 121.5
79 3 0 10 38.756 77.513 0.406 3.43 12 134.6 290.8
80 1 0 18 39.234 78.468 0.411 3.36 12 59.9 56.5
81 3 1 0 39.318 78.637 0.411 3.34 12 59.1 54.7
82 3 1 1 39.385 78.77 0.412 3.34 24 80.0 199.9
83 3 1 2 39.585 79.169 0.414 3.31 24 12.3 4.7
84 2 1 13 39.742 79.483 0.415 3.29 24 105.7 343.9
85 2 2 6 39.91 79.819 0.416 3.27 12 94.3 136.0
86 3 1 3 39.917 79.833 0.417 3.27 24 32.6 32.5
87 2 0 16 40.119 80.237 0.418 3.24 12 27.4 11.4
88 3 0 11 40.154 80.307 0.419 3.24 12 23.0 8.0
89 3 1 4 40.38 80.76 0.421 3.21 24 54.6 89.6
90 3 1 5 40.974 81.949 0.426 3.14 24 103.4 314.7
91 2 1 14 41.525 83.051 0.43 3.08 24 71.8 148.8
92 3 0 12 41.671 83.341 0.432 3.07 12 8.8 1.1
93 1 0 19 41.681 83.361 0.432 3.07 12 132.0 250.4
94 3 1 6 41.698 83.397 0.432 3.07 24 72.8 152.1
95 2 2 8 41.757 83.514 0.432 3.06 12 28.0 11.3
96 2 0 17 42.292 84.585 0.437 3.01 12 0.1 0.0
97 0 0 20 42.461 84.923 0.438 3.0 2 61.0 8.7
98 3 1 7 42.551 85.103 0.439 2.99 24 20.8 12.1
99 1 1 18 42.81 85.619 0.441 2.97 12 127.6 226.2
100 3 0 13 43.309 86.618 0.445 2.93 12 0.0 0.0
101 2 1 15 43.426 86.852 0.446 2.92 24 78.4 168.1
102 3 1 8 43.533 87.066 0.447 2.92 24 38.4 40.3
103 2 2 10 44.114 88.228 0.452 2.88 12 150.4 305.0
104 1 0 20 44.234 88.468 0.453 2.87 12 34.2 15.7
105 2 0 18 44.581 89.162 0.456 2.85 12 30.5 12.5
106 3 1 9 44.643 89.287 0.456 2.85 24 93.2 231.8
107 4 0 0 44.664 89.328 0.456 2.85 6 83.6 46.6
108 4 0 1 44.729 89.459 0.457 2.84 12 92.7 114.3
109 4 0 2 44.925 89.851 0.458 2.83 12 4.1 0.2
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 2 3.871 7.742 11.41 573.0 17.3 17.5 5.6
2 0 0 4 7.76 15.519 5.705 1668.7 50.5 50.6 5.6
3 1 0 0 10.122 20.243 4.38313 676.9 20.5 20.5 5.6
4 1 0 1 10.309 20.617 4.30445 3307.3 100.0 100.0 5.6
5 1 0 2 10.851 21.702 4.09161 271.2 8.2 8.2 5.6
6 1 0 3 11.702 23.404 3.79775 1618.4 48.9 48.8 5.6
7 1 0 4 12.804 25.608 3.47574 1121.8 33.9 33.8 5.6
8 1 0 5 14.102 28.205 3.16135 2212.5 66.9 66.5 5.6
9 1 0 6 15.554 31.108 2.87264 1708.2 51.6 51.2 5.6
10 1 0 7 17.126 34.252 2.61581 260.3 7.9 7.8 5.7
11 1 1 0 17.721 35.442 2.5306 2372.0 71.7 70.9 5.7
12 1 1 2 18.167 36.333 2.47057 155.2 4.7 4.6 5.7
13 1 0 8 18.795 37.59 2.3908 410.1 12.4 12.2 5.7
14 1 1 4 19.45 38.9 2.31324 599.3 18.1 17.8 5.7
15 0 0 10 19.727 39.455 2.282 653.7 19.8 19.5 5.7
16 1 0 9 20.546 41.092 2.19478 1126.5 34.1 33.5 5.7
17 2 0 0 20.578 41.155 2.19156 642.3 19.4 19.1 5.7
18 2 0 1 20.677 41.353 2.18153 1201.4 36.3 35.7 5.7
19 1 1 6 21.445 42.89 2.10685 682.0 20.6 20.2 5.7
20 2 0 4 22.118 44.236 2.04581 322.4 9.7 9.5 5.7
21 1 0 10 22.368 44.736 2.0241 106.4 3.2 3.2 5.7
22 2 0 5 22.948 45.896 1.9756 2276.7 68.8 67.3 5.7
23 0 0 12 23.895 47.789 1.90167 39.2 1.2 1.2 5.7
24 2 0 6 23.932 47.864 1.89888 415.4 12.6 12.3 5.7
25 1 1 8 24.01 48.021 1.89303 752.9 22.8 22.2 5.7
26 1 0 11 24.254 48.509 1.87512 583.0 17.6 17.2 5.7
27 1 1 10 27.034 54.068 1.69471 904.8 27.4 26.5 5.8
28 2 0 9 27.682 55.365 1.65805 492.4 14.9 14.4 5.8
29 2 1 1 27.787 55.573 1.65232 701.0 21.2 20.5 5.8
30 1 0 13 28.209 56.418 1.62956 583.8 17.7 17.0 5.8
31 2 1 3 28.415 56.83 1.61872 174.6 5.3 5.1 5.8
32 2 1 4 28.958 57.916 1.59095 187.6 5.7 5.5 5.8
33 2 0 10 29.164 58.328 1.58067 131.3 4.0 3.8 5.8
34 2 1 5 29.646 59.292 1.55725 608.3 18.4 17.7 5.8
35 1 0 14 30.277 60.554 1.52778 73.1 2.2 2.1 5.8
36 2 1 6 30.474 60.949 1.51883 164.5 5.0 4.8 5.8
37 2 0 11 30.749 61.497 1.5066 173.7 5.3 5.0 5.8
38 3 0 0 31.817 63.635 1.46104 359.5 10.9 10.4 5.9
39 1 0 15 32.408 64.817 1.43722 226.8 6.9 6.5 5.9
40 2 1 8 32.526 65.052 1.43259 103.0 3.1 3.0 5.9
41 3 0 4 32.972 65.944 1.41537 132.0 4.0 3.8 5.9
42 2 1 9 33.739 67.477 1.38688 400.6 12.1 11.5 5.9
43 1 1 14 34.202 68.404 1.37034 249.5 7.5 7.1 5.9
44 3 0 6 34.387 68.773 1.36387 160.9 4.9 4.6 5.9
45 1 0 16 34.607 69.214 1.35625 90.3 2.7 2.6 5.9
46 2 1 10 35.069 70.138 1.34064 116.2 3.5 3.3 5.9
47 2 0 14 36.082 72.164 1.30791 50.6 1.5 1.4 5.9
48 3 0 8 36.324 72.647 1.30039 219.2 6.6 6.2 6.0
49 2 1 11 36.514 73.028 1.29454 400.3 12.1 11.4 6.0
50 2 2 0 37.501 75.002 1.2653 528.5 16.0 15.0 6.0
51 2 0 15 38.05 76.101 1.24973 103.9 3.1 2.9 6.0
52 1 1 16 38.312 76.624 1.2425 58.2 1.8 1.6 6.0
53 2 2 4 38.577 77.154 1.23528 121.5 3.7 3.4 6.0
54 3 0 10 38.756 77.513 1.23046 290.8 8.8 8.2 6.0
55 1 0 18 39.234 78.468 1.21786 56.5 1.7 1.6 6.0
56 3 1 0 39.318 78.637 1.21566 54.7 1.7 1.5 6.0
57 3 1 1 39.385 78.77 1.21394 199.9 6.0 5.6 6.0
58 2 1 13 39.742 79.483 1.20483 343.9 10.4 9.6 6.0
59 2 2 6 39.91 79.819 1.2006 168.5 5.1 4.7 6.0
60 3 1 4 40.38 80.76 1.18897 89.6 2.7 2.5 6.1
61 3 1 5 40.974 81.949 1.1747 314.7 9.5 8.8 6.1
62 2 1 14 41.525 83.051 1.1619 148.8 4.5 4.1 6.1
63 3 1 6 41.698 83.397 1.15795 403.5 12.2 11.2 6.1
64 1 1 18 42.81 85.619 1.13349 226.2 6.8 6.2 6.1
65 2 1 15 43.426 86.852 1.12054 168.1 5.1 4.6 6.1
66 3 1 8 43.533 87.066 1.11834 40.3 1.2 1.1 6.1
67 2 2 10 44.114 88.228 1.10658 305.0 9.2 8.4 6.2
68 3 1 9 44.643 89.287 1.09618 278.3 8.4 7.6 6.2
69 4 0 1 44.729 89.459 1.09452 114.3 3.5 3.1 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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