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 ***
***********************
ALUMINATE_CA
2
CaAl(2)O(4)
Orthorhombic P nma Z = 4
R =0.0374 NR =2761
2 .12 .24
Ref.Str.:
A.V. Iskrina, A.V. Spivak, A.V. Bobrov, N.N. Eremin,
E.I. Marchenko, L.S.Dubrovinsky (2020)
* Lithos, 374–375, doi.org/10.1016/j.lithos.2020.105689
L: $Ca1.003 Al1.998 O4$
R: The phase was synthesized at 15 GPa and 1600’ C.
The coordinate "X" of Al (pos.3) has been corrected
from 0.06174 to -0.06174. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 8.8569 alpha = 90.0
b = 2.8561 beta = 90.0
c = 10.2521 gamma = 90.0
Unit cell volume (cub. angs.) = 259.34
Molar volume ( cub.cm/mol.) = 39.05
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.2578 0.75 0.1554 0.0 Ca = 1.00
2 0.5815 0.25 0.1032 0.0 Al = 1.00
3 0.9383 0.75 0.1113 0.0 Al = 1.00
4 0.2965 0.25 0.3454 0.0 O = 1.00
5 0.0788 0.25 0.0718 0.0 O = 1.00
6 0.3846 0.25 0.0205 0.0 O = 1.00
7 0.0259 0.75 0.2844 0.0 O = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.2578 0.75 0.1554
2 2 0.5815 0.25 0.1032
3 3 0.9383 0.75 0.1113
4 4 0.2965 0.25 0.3454
5 5 0.0788 0.25 0.0718
6 6 0.3846 0.25 0.0205
7 7 0.0259 0.75 0.2844
8 1 0.2422 0.25 0.6554
9 2 0.9185 0.75 0.6032
10 3 0.5617 0.25 0.6113
11 4 0.2035 0.75 0.8454
12 5 0.4212 0.75 0.5718
13 6 0.1154 0.75 0.5205
14 7 0.4741 0.25 0.7844
15 1 0.7578 0.75 0.3446
16 2 0.0815 0.25 0.3968
17 3 0.4383 0.75 0.3887
18 4 0.7965 0.25 0.1546
19 5 0.5788 0.25 0.4282
20 6 0.8846 0.25 0.4795
21 7 0.5259 0.75 0.2156
22 1 0.7422 0.25 0.8446
23 2 0.4185 0.75 0.8968
24 3 0.0617 0.25 0.8887
25 4 0.7035 0.75 0.6546
26 5 0.9212 0.75 0.9282
27 6 0.6154 0.75 0.9795
28 7 0.9741 0.25 0.7156
X-ray density (g/cm cub.) = 4.05
MU (1/cm) = 252.233 Mass attenuation coefficient (cm**2/g) = 62.336
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ca 2.88 8
2.4394 4
2.4394 4
2.2993 5
2.2993 5
2.2833 6
2.2833 6
2.4431 7
2.4533 7
2 Al 2.316 6
1.939 6
1.9759 4
1.8995 7
1.8995 7
1.9335 6
1.9335 6
3 Al 2.316 6
1.9372 5
1.9372 5
1.9372 7
1.9526 4
1.9526 4
1.8837 5
4 O 3.264 11
2.8561 4
2.8561 4
2.859 7
2.859 7
2.9408 5
2.9408 5
2.7991 6
2.7991 6
2.6404 5
2.8176 7
2.8176 7
5 O 3.264 10
2.8561 5
2.8561 5
2.7591 6
2.6476 7
2.6476 7
2.9408 4
2.9408 4
2.6404 4
2.4813 5
2.4813 5
6 O 3.264 10
2.7591 5
2.8561 6
2.8561 6
2.7991 4
2.7991 4
2.5466 7
2.7576 7
2.7576 7
2.5288 6
2.5288 6
7 O 3.264 11
2.859 4
2.859 4
2.6476 5
2.6476 5
2.8561 7
2.8561 7
2.5466 6
2.8176 4
2.8176 4
2.7576 6
2.7576 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 0 1 6.6 13.199 0.075 148.45 4 1.4 1.7
2 0 0 2 8.642 17.285 0.098 85.64 2 3.0 2.3
3 1 0 2 9.998 19.997 0.113 63.43 4 14.6 80.2
4 2 0 0 10.017 20.034 0.113 63.19 2 8.4 13.2
5 2 0 1 10.922 21.844 0.123 52.81 4 0.0 0.0
6 2 0 2 13.289 26.578 0.149 35.0 4 32.1 214.6
7 1 0 3 13.981 27.962 0.157 31.43 4 7.7 11.1
8 3 0 1 15.754 31.508 0.176 24.34 4 16.2 38.0
9 0 1 1 16.258 32.516 0.182 22.74 4 42.0 238.4
10 2 0 3 16.542 33.083 0.185 21.9 4 7.6 7.4
11 1 1 1 17.047 34.095 0.19 20.52 8 23.8 137.9
12 0 0 4 17.49 34.98 0.195 19.4 2 98.0 554.6
13 3 0 2 17.523 35.046 0.195 19.32 4 93.0 993.1
14 1 0 4 18.232 36.464 0.203 17.71 4 19.6 40.3
15 1 1 2 18.708 37.417 0.208 16.74 8 36.0 258.5
16 2 1 0 18.719 37.437 0.208 16.72 4 40.5 162.7
17 2 1 1 19.244 38.489 0.214 15.72 8 12.3 28.2
18 3 0 3 20.169 40.338 0.224 14.17 4 23.8 47.6
19 2 0 4 20.319 40.637 0.225 13.94 4 25.3 53.1
20 4 0 0 20.358 40.715 0.226 13.88 2 35.2 51.2
21 0 1 3 20.578 41.156 0.228 13.55 4 40.1 129.5
22 2 1 2 20.754 41.509 0.23 13.29 8 11.5 21.0
23 4 0 1 20.849 41.697 0.231 13.16 4 40.6 129.1
24 1 1 3 21.228 42.457 0.235 12.64 8 84.9 1083.4
25 4 0 2 22.268 44.537 0.246 11.35 4 64.3 278.7
26 3 1 1 22.501 45.001 0.248 11.09 8 68.9 625.5
27 1 0 5 22.681 45.363 0.25 10.89 4 39.0 98.5
28 2 1 3 23.09 46.179 0.255 10.46 8 28.5 101.0
29 3 0 4 23.452 46.905 0.258 10.09 4 32.0 61.6
30 3 1 2 23.842 47.684 0.262 9.72 8 24.0 66.9
31 1 1 4 24.397 48.795 0.268 9.23 8 36.1 143.1
32 2 0 5 24.455 48.911 0.269 9.18 4 24.0 31.4
33 4 0 3 24.489 48.978 0.269 9.15 4 10.6 6.1
34 3 1 3 25.96 51.919 0.284 8.01 8 50.3 240.9
35 2 1 4 26.083 52.166 0.285 7.93 8 64.3 390.0
36 4 1 0 26.115 52.23 0.286 7.9 4 69.9 229.4
37 5 0 1 26.186 52.373 0.286 7.86 4 16.2 12.3
38 4 1 1 26.522 53.044 0.29 7.63 8 62.5 354.6
39 0 0 6 26.795 53.59 0.293 7.45 2 12.1 3.3
40 3 0 5 27.218 54.437 0.297 7.19 4 17.9 13.7
41 1 0 6 27.33 54.66 0.298 7.13 4 17.0 12.2
42 4 0 4 27.369 54.738 0.298 7.1 4 31.0 40.6
43 5 0 2 27.392 54.784 0.299 7.09 4 3.9 0.7
44 0 1 5 27.546 55.091 0.3 7.0 4 54.3 122.7
45 4 1 2 27.718 55.436 0.302 6.9 8 25.9 54.9
46 1 1 5 28.071 56.141 0.305 6.71 8 0.0 0.0
47 3 1 4 28.735 57.47 0.312 6.36 8 3.3 0.8
48 2 0 6 28.894 57.789 0.314 6.28 4 88.4 292.2
49 5 0 3 29.327 58.654 0.318 6.08 4 8.7 2.7
50 2 1 5 29.609 59.219 0.321 5.95 8 25.8 47.2
51 4 1 3 29.639 59.278 0.321 5.93 8 24.1 40.8
52 4 0 5 30.797 61.595 0.332 5.45 4 1.6 0.1
53 5 1 1 31.143 62.286 0.336 5.31 8 13.3 11.1
54 3 0 6 31.39 62.78 0.338 5.22 4 67.5 141.5
55 6 0 0 31.454 62.908 0.339 5.2 2 103.3 165.0
56 6 0 1 31.816 63.633 0.342 5.07 4 20.9 13.2
57 5 0 4 31.911 63.821 0.343 5.04 4 33.7 34.0
58 3 1 5 32.072 64.143 0.345 4.98 8 19.1 21.7
59 1 1 6 32.172 64.345 0.346 4.95 8 51.1 154.0
60 4 1 4 32.208 64.415 0.346 4.94 8 66.6 260.7
61 1 0 7 32.214 64.427 0.346 4.93 4 6.3 1.1
62 5 1 2 32.229 64.457 0.346 4.93 8 56.9 189.6
63 0 2 0 32.642 65.285 0.35 4.8 2 160.8 368.7
64 6 0 2 32.89 65.779 0.352 4.72 4 17.5 8.6
65 1 2 1 33.47 66.94 0.358 4.55 8 0.8 0.0
66 2 1 6 33.598 67.197 0.359 4.51 8 50.9 138.8
67 2 0 7 33.639 67.277 0.36 4.5 4 21.7 12.6
68 5 1 3 33.996 67.992 0.363 4.4 8 24.2 30.6
69 0 2 2 34.051 68.102 0.363 4.39 4 1.3 0.0
70 1 2 2 34.517 69.033 0.368 4.26 8 9.0 4.1
71 2 2 0 34.524 69.047 0.368 4.26 4 4.4 0.5
72 6 0 3 34.64 69.28 0.369 4.23 4 23.9 14.4
73 4 0 6 34.71 69.42 0.37 4.22 4 44.8 50.4
74 2 2 1 34.869 69.738 0.371 4.18 8 0.3 0.0
75 5 0 5 35.075 70.15 0.373 4.13 4 6.3 1.0
76 4 1 5 35.358 70.717 0.376 4.06 8 20.4 20.1
77 2 2 2 35.897 71.794 0.381 3.94 8 21.7 22.0
78 3 1 6 35.912 71.824 0.381 3.94 8 34.0 54.3
79 3 0 7 35.951 71.903 0.381 3.93 4 13.6 4.3
80 6 1 0 35.972 71.944 0.381 3.93 4 25.8 15.6
81 1 2 3 36.23 72.46 0.384 3.87 8 4.6 1.0
82 0 1 7 36.232 72.464 0.384 3.87 4 4.9 0.5
83 6 1 1 36.312 72.623 0.384 3.85 8 17.0 13.2
84 5 1 4 36.4 72.8 0.385 3.84 8 10.5 5.0
85 1 1 7 36.685 73.371 0.388 3.78 8 44.0 86.9
86 0 0 8 36.947 73.893 0.39 3.73 2 30.9 10.6
87 6 0 4 37.026 74.052 0.391 3.72 4 72.5 116.3
88 3 2 1 37.148 74.296 0.392 3.69 8 11.3 5.6
89 6 1 2 37.323 74.646 0.394 3.66 8 26.1 29.6
90 1 0 8 37.397 74.793 0.394 3.65 4 54.1 63.4
91 2 2 3 37.584 75.168 0.396 3.61 8 5.3 1.2
92 7 0 1 37.836 75.672 0.398 3.57 4 13.8 4.1
93 2 1 7 38.033 76.066 0.4 3.54 8 22.9 22.1
94 0 2 4 38.131 76.263 0.401 3.52 4 72.4 109.7
95 3 2 2 38.151 76.302 0.401 3.52 8 71.9 216.6
96 1 2 4 38.577 77.153 0.405 3.45 8 19.3 15.3
97 2 0 8 38.736 77.472 0.406 3.43 4 12.4 3.1
98 5 0 6 38.781 77.563 0.407 3.42 4 8.3 1.4
99 7 0 2 38.833 77.667 0.407 3.41 4 50.1 51.0
100 6 1 3 38.988 77.975 0.408 3.39 8 8.5 2.9
101 4 1 6 39.055 78.109 0.409 3.38 8 38.7 60.2
102 4 0 7 39.093 78.186 0.409 3.38 4 9.6 1.8
103 5 1 5 39.404 78.809 0.412 3.33 8 17.1 11.5
104 3 2 3 39.805 79.61 0.416 3.28 8 10.7 4.5
105 2 2 4 39.904 79.807 0.416 3.27 8 11.8 5.4
106 4 2 0 39.929 79.859 0.417 3.26 4 24.3 11.4
107 6 0 5 40.014 80.028 0.417 3.25 4 41.8 33.8
108 3 1 7 40.247 80.493 0.419 3.22 8 37.4 53.6
109 4 2 1 40.258 80.515 0.419 3.22 8 23.3 20.9
110 7 0 3 40.479 80.959 0.421 3.2 4 2.6 0.1
111 3 0 8 40.939 81.878 0.425 3.14 4 16.8 5.3
112 4 2 2 41.239 82.478 0.428 3.11 8 40.5 60.8
113 6 1 4 41.285 82.571 0.428 3.11 8 17.0 10.7
114 1 2 5 41.533 83.066 0.43 3.08 8 22.7 18.9
115 1 1 8 41.645 83.291 0.431 3.07 8 18.7 12.7
116 7 1 1 42.073 84.146 0.435 3.03 8 23.2 19.4
117 3 2 4 42.092 84.185 0.435 3.03 8 18.5 12.4
118 7 0 4 42.76 85.52 0.441 2.97 4 29.3 15.1
119 2 2 5 42.839 85.679 0.441 2.97 8 15.9 9.0
120 4 2 3 42.865 85.73 0.442 2.96 8 6.4 1.4
121 2 1 8 42.951 85.903 0.442 2.96 8 10.8 4.1
122 1 0 9 42.982 85.965 0.443 2.96 4 16.4 4.8
123 5 1 6 42.996 85.992 0.443 2.95 8 21.2 15.8
124 5 0 7 43.033 86.067 0.443 2.95 4 18.3 5.9
125 7 1 2 43.047 86.094 0.443 2.95 8 18.1 11.5
126 4 1 7 43.301 86.602 0.445 2.93 8 12.6 5.5
127 6 0 6 43.597 87.193 0.448 2.91 4 2.2 0.1
128 4 0 8 43.986 87.972 0.451 2.89 4 6.0 0.6
129 8 0 0 44.087 88.175 0.452 2.88 2 8.7 0.6
130 5 2 1 44.18 88.359 0.452 2.87 8 11.2 4.3
131 6 1 5 44.207 88.413 0.453 2.87 8 53.6 98.1
132 2 0 9 44.284 88.568 0.453 2.87 4 33.5 19.2
133 8 0 1 44.411 88.822 0.454 2.86 4 12.0 2.5
134 7 1 3 44.666 89.331 0.456 2.85 8 54.2 99.3
135 0 2 6 44.666 89.332 0.456 2.85 4 6.9 0.8
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 0 2 9.998 19.997 4.43657 93.4 8.6 8.8 5.6
2 2 0 2 13.289 26.578 3.3511 214.6 19.8 20.1 5.6
3 1 0 3 13.981 27.962 3.18827 11.1 1.0 1.0 5.6
4 3 0 1 15.754 31.508 2.83701 38.0 3.5 3.5 5.6
5 0 1 1 16.258 32.516 2.75133 238.4 22.0 22.2 5.6
6 1 1 1 17.047 34.095 2.62747 137.9 12.7 12.8 5.7
7 0 0 4 17.49 34.98 2.56302 554.6 51.2 51.6 5.7
8 3 0 2 17.523 35.046 2.55833 993.1 91.7 92.3 5.7
9 1 0 4 18.232 36.464 2.46201 40.3 3.7 3.7 5.7
10 1 1 2 18.708 37.417 2.4015 421.2 38.9 39.1 5.7
11 2 1 1 19.244 38.489 2.33702 28.2 2.6 2.6 5.7
12 3 0 3 20.169 40.338 2.23407 47.6 4.4 4.4 5.7
13 2 0 4 20.319 40.637 2.21829 53.1 4.9 4.9 5.7
14 4 0 0 20.358 40.715 2.21423 51.2 4.7 4.7 5.7
15 0 1 3 20.578 41.156 2.1915 129.5 12.0 12.0 5.7
16 2 1 2 20.754 41.509 2.17372 21.0 1.9 1.9 5.7
17 4 0 1 20.849 41.697 2.16432 129.1 11.9 11.9 5.7
18 1 1 3 21.228 42.457 2.12734 1083.4 100.0 100.0 5.7
19 4 0 2 22.268 44.537 2.0327 278.7 25.7 25.7 5.7
20 3 1 1 22.501 45.001 2.01278 625.5 57.7 57.6 5.7
21 1 0 5 22.681 45.363 1.99759 98.5 9.1 9.1 5.7
22 2 1 3 23.09 46.179 1.96415 101.0 9.3 9.3 5.7
23 3 0 4 23.452 46.905 1.93543 61.6 5.7 5.7 5.7
24 3 1 2 23.842 47.684 1.90562 66.9 6.2 6.1 5.7
25 1 1 4 24.397 48.795 1.8648 143.1 13.2 13.1 5.7
26 2 0 5 24.455 48.911 1.86065 31.4 2.9 2.9 5.7
27 3 1 3 25.96 51.919 1.75968 240.9 22.2 22.0 5.8
28 2 1 4 26.083 52.166 1.75194 390.0 36.0 35.6 5.8
29 4 1 0 26.115 52.23 1.74994 229.4 21.2 20.9 5.8
30 5 0 1 26.186 52.373 1.74552 12.3 1.1 1.1 5.8
31 4 1 1 26.522 53.044 1.72499 354.6 32.7 32.3 5.8
32 3 0 5 27.218 54.437 1.6841 13.7 1.3 1.3 5.8
33 1 0 6 27.33 54.66 1.67775 12.2 1.1 1.1 5.8
34 4 0 4 27.369 54.738 1.67555 41.2 3.8 3.8 5.8
35 0 1 5 27.546 55.091 1.66564 122.7 11.3 11.2 5.8
36 4 1 2 27.718 55.436 1.65609 54.9 5.1 5.0 5.8
37 2 0 6 28.894 57.789 1.59414 292.2 27.0 26.5 5.8
38 2 1 5 29.609 59.219 1.55901 47.2 4.4 4.3 5.8
39 4 1 3 29.639 59.278 1.5576 40.8 3.8 3.7 5.8
40 5 1 1 31.143 62.286 1.48939 11.1 1.0 1.0 5.8
41 3 0 6 31.39 62.78 1.47886 141.5 13.1 12.7 5.9
42 6 0 0 31.454 62.908 1.47615 165.0 15.2 14.8 5.9
43 6 0 1 31.816 63.633 1.46108 13.2 1.2 1.2 5.9
44 5 0 4 31.911 63.821 1.45722 34.0 3.1 3.1 5.9
45 3 1 5 32.072 64.143 1.45068 21.7 2.0 1.9 5.9
46 1 1 6 32.172 64.345 1.44662 154.0 14.2 13.8 5.9
47 4 1 4 32.208 64.415 1.44521 451.5 41.7 40.5 5.9
48 0 2 0 32.642 65.285 1.42805 368.7 34.0 33.0 5.9
49 2 1 6 33.598 67.197 1.39199 138.8 12.8 12.4 5.9
50 2 0 7 33.639 67.277 1.39051 12.6 1.2 1.1 5.9
51 5 1 3 33.996 67.992 1.37762 30.6 2.8 2.7 5.9
52 6 0 3 34.64 69.28 1.35513 14.4 1.3 1.3 5.9
53 4 0 6 34.71 69.42 1.35274 50.4 4.6 4.5 5.9
54 4 1 5 35.358 70.717 1.33107 20.1 1.9 1.8 5.9
55 3 1 6 35.912 71.824 1.31325 76.3 7.0 6.8 5.9
56 6 1 0 35.972 71.944 1.31136 19.9 1.8 1.8 5.9
57 6 1 1 36.312 72.623 1.30076 13.2 1.2 1.2 6.0
58 1 1 7 36.685 73.371 1.28935 86.9 8.0 7.7 6.0
59 6 0 4 37.026 74.052 1.27916 116.3 10.7 10.3 6.0
60 6 1 2 37.323 74.646 1.27044 29.6 2.7 2.6 6.0
61 1 0 8 37.397 74.793 1.26831 63.4 5.9 5.6 6.0
62 2 1 7 38.033 76.066 1.25022 22.1 2.0 1.9 6.0
63 3 2 2 38.151 76.302 1.24694 326.3 30.1 28.6 6.0
64 1 2 4 38.577 77.153 1.23529 15.3 1.4 1.3 6.0
65 7 0 2 38.833 77.667 1.2284 51.0 4.7 4.5 6.0
66 4 1 6 39.055 78.109 1.22255 60.2 5.6 5.3 6.0
67 5 1 5 39.404 78.809 1.21344 11.5 1.1 1.0 6.0
68 4 2 0 39.929 79.859 1.2001 16.9 1.6 1.5 6.0
69 6 0 5 40.014 80.028 1.19799 33.8 3.1 2.9 6.0
70 3 1 7 40.247 80.493 1.19224 74.5 6.9 6.5 6.0
71 4 2 2 41.239 82.478 1.16851 60.8 5.6 5.3 6.1
72 1 2 5 41.533 83.066 1.16172 18.9 1.7 1.6 6.1
73 1 1 8 41.645 83.291 1.15915 12.7 1.2 1.1 6.1
74 7 1 1 42.073 84.146 1.14954 31.8 2.9 2.7 6.1
75 7 0 4 42.76 85.52 1.13455 15.1 1.4 1.3 6.1
76 5 1 6 42.996 85.992 1.12953 20.5 1.9 1.8 6.1
77 7 1 2 43.047 86.094 1.12846 17.4 1.6 1.5 6.1
78 6 1 5 44.207 88.413 1.10474 102.3 9.4 8.7 6.2
79 2 0 9 44.284 88.568 1.10321 19.2 1.8 1.6 6.2
80 7 1 3 44.666 89.331 1.09576 100.1 9.2 8.5 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)
|