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 ***
***********************
BERBORITE
1, 1T
Be(2)[BO(3)](OH).H(2)O
Hexagonal P 3 Z = 1
R =0.014 NR =267
22 .11 .1995
Ref.Str.:
Gueseppetti G., Mazzi F., Tadini C. et all. (1990)
* Neues Jb. Miner., Abh., 162, 101-116
Reserv:
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.434 alpha = 90.0
b = 4.434 beta = 90.0
c = 5.334 gamma = 120.0
Unit cell volume (cub. angs.) = 90.82
Molar volume ( cub.cm/mol.) = 54.7
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.5 0.58 B = 1.00
2 0.6667 0.3333 0.6085 0.66 Be = 1.00
3 0.3333 0.6667 0.403 0.66 Be = 1.00
4 0.3089 0.9999 0.5 0.74 O = 1.00
5 0.6667 0.3333 0.9089 1.48 O = 1.00
6 0.3333 0.6667 0.0924 1.61 O = 1.00
7 0.562 0.427 0.983 3.5 H = 0.5 , H = 0.0
8 0.459 0.556 0.02 3.5 H = 0.5 , H = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.5
2 2 0.6667 0.3333 0.6085
3 3 0.3333 0.6667 0.403
4 4 0.3089 0.9999 0.5
5 5 0.6667 0.3333 0.9089
6 6 0.3333 0.6667 0.0924
7 7 0.562 0.427 0.983
8 8 0.459 0.556 0.02
9 4 0.0001 0.309 0.5
10 4 0.691 0.6911 0.5
11 7 0.573 0.135 0.983
12 7 0.865 0.438 0.983
13 8 0.444 0.903 0.02
14 8 0.097 0.541 0.02
X-ray density (g/cm cub.) = 2.04
MU (1/cm) = 17.805 Mass attenuation coefficient (cm**2/g) = 8.709
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 B 1.872 3
1.3699 4
1.3698 4
1.3699 4
2 Be 2.04 4
1.6407 4
1.6023 5
1.6405 4
1.6409 4
3 Be 2.04 4
1.6193 4
1.6567 6
1.6195 4
1.6197 4
4 O 3.264 8
2.6672 5
2.661 6
2.6591 4
2.3727 4
2.658 4
2.6591 4
2.658 4
2.3727 4
5 O 3.264 6
2.6672 4
2.7405 6
2.7412 6
2.7405 6
2.6671 4
2.6673 4
6 O 3.264 6
2.661 4
2.7405 5
2.7412 5
2.7405 5
2.6612 4
2.6613 4
7 H ,H 1.632 1
0.8586 5
8 H ,H 1.632 1
0.9871 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 0 0 1 8.303 16.606 0.094 92.96 2 16.4 607.7
2 1 0 0 11.572 23.144 0.13 46.82 6 4.7 75.1
3 1 0 -1 14.31 28.62 0.16 29.91 6 0.6 0.8
4 1 0 1 14.31 28.62 0.16 29.91 6 17.1 634.9
5 0 0 2 16.787 33.575 0.187 21.21 2 27.2 381.3
6 1 1 0 20.331 40.662 0.226 13.92 6 15.4 239.7
7 1 0 -2 20.588 41.176 0.228 13.53 6 5.5 29.8
8 1 0 2 20.588 41.176 0.228 13.53 6 3.8 14.3
9 1 1 -1 22.102 44.204 0.244 11.54 6 15.2 194.0
10 1 1 1 22.102 44.204 0.244 11.54 6 15.4 198.0
11 2 0 0 23.653 47.305 0.26 9.9 6 5.4 21.4
12 2 0 -1 25.239 50.477 0.277 8.54 6 7.0 30.7
13 2 0 1 25.239 50.477 0.277 8.54 6 3.9 9.7
14 0 0 3 25.673 51.345 0.281 8.22 2 13.7 37.4
15 1 1 -2 26.86 53.72 0.293 7.41 6 10.1 54.5
16 1 1 2 26.86 53.72 0.293 7.41 6 10.1 55.2
17 1 0 -3 28.517 57.033 0.31 6.47 6 5.4 13.9
18 1 0 3 28.517 57.033 0.31 6.47 6 11.7 64.2
19 2 0 -2 29.626 59.252 0.321 5.94 6 4.1 7.1
20 2 0 2 29.626 59.252 0.321 5.94 6 1.3 0.7
21 1 2 0 32.055 64.109 0.345 4.99 6 4.2 6.5
22 2 1 0 32.055 64.109 0.345 4.99 6 4.2 6.5
23 1 2 -1 33.369 66.737 0.357 4.58 6 6.8 15.6
24 1 2 1 33.369 66.737 0.357 4.58 6 2.8 2.6
25 2 1 -1 33.369 66.737 0.357 4.58 6 3.0 3.0
26 2 1 1 33.369 66.737 0.357 4.58 6 6.9 15.9
27 1 1 -3 33.734 67.468 0.36 4.47 6 8.5 23.6
28 1 1 3 33.734 67.468 0.36 4.47 6 8.4 23.2
29 0 0 4 35.285 70.569 0.375 4.08 2 4.9 2.4
30 2 0 -3 36.19 72.379 0.383 3.88 6 6.8 13.0
31 2 0 3 36.19 72.379 0.383 3.88 6 6.5 12.0
32 3 0 0 36.998 73.996 0.391 3.72 6 17.0 78.0
33 1 2 -2 37.173 74.346 0.392 3.69 6 2.7 2.0
34 1 2 2 37.173 74.346 0.392 3.69 6 2.1 1.2
35 2 1 -2 37.173 74.346 0.392 3.69 6 2.3 1.5
36 2 1 2 37.173 74.346 0.392 3.69 6 2.9 2.2
37 1 0 -4 37.696 75.393 0.397 3.59 6 6.9 12.4
38 1 0 4 37.696 75.393 0.397 3.59 6 3.1 2.5
39 3 0 -1 38.234 76.468 0.402 3.51 6 7.4 14.0
40 3 0 1 38.234 76.468 0.402 3.51 6 7.5 14.2
41 3 0 -2 41.875 83.75 0.433 3.05 6 10.6 25.0
42 3 0 2 41.875 83.75 0.433 3.05 6 10.5 24.5
43 1 1 -4 42.383 84.765 0.438 3.0 6 9.5 19.9
44 1 1 4 42.383 84.765 0.438 3.0 6 9.0 17.7
45 1 2 -3 43.243 86.486 0.445 2.94 6 6.7 9.6
46 1 2 3 43.243 86.486 0.445 2.94 6 4.5 4.4
47 2 1 -3 43.243 86.486 0.445 2.94 6 4.7 4.7
48 2 1 3 43.243 86.486 0.445 2.94 6 6.9 10.0
49 2 2 0 44.018 88.036 0.451 2.88 6 7.1 10.7
50 2 0 -4 44.692 89.384 0.457 2.84 6 1.5 0.4
51 2 0 4 44.692 89.384 0.457 2.84 6 4.1 3.5
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 1 8.303 16.606 5.334 607.7 95.7 96.5 5.6
2 1 0 0 11.572 23.144 3.83996 75.1 11.8 11.9 5.6
3 1 0 1 14.31 28.62 3.1164 634.9 100.0 100.0 5.6
4 0 0 2 16.787 33.575 2.667 381.3 60.0 59.8 5.7
5 1 1 0 20.331 40.662 2.217 239.7 37.8 37.3 5.7
6 1 0 2 20.588 41.176 2.1905 44.1 6.9 6.9 5.7
7 1 1 1 22.102 44.204 2.04721 392.0 61.7 60.8 5.7
8 2 0 0 23.653 47.305 1.91998 21.4 3.4 3.3 5.7
9 2 0 1 25.239 50.477 1.80651 40.4 6.4 6.2 5.8
10 0 0 3 25.673 51.345 1.778 37.4 5.9 5.8 5.8
11 1 1 2 26.86 53.72 1.70487 109.7 17.3 16.8 5.8
12 1 0 3 28.517 57.033 1.61344 78.1 12.3 11.9 5.8
13 2 0 2 29.626 59.252 1.5582 7.8 1.2 1.2 5.8
14 1 2 0 32.055 64.109 1.45137 13.0 2.1 2.0 5.9
15 2 1 1 33.369 66.737 1.40045 37.1 5.8 5.6 5.9
16 1 1 3 33.734 67.468 1.38704 46.8 7.4 7.0 5.9
17 2 0 3 36.19 72.379 1.30454 25.0 3.9 3.7 5.9
18 3 0 0 36.998 73.996 1.27999 78.0 12.3 11.6 6.0
19 2 1 2 37.173 74.346 1.27482 6.9 1.1 1.0 6.0
20 1 0 4 37.696 75.393 1.2597 14.9 2.3 2.2 6.0
21 3 0 1 38.234 76.468 1.24465 28.2 4.4 4.2 6.0
22 3 0 2 41.875 83.75 1.15397 49.5 7.8 7.2 6.1
23 1 1 4 42.383 84.765 1.14272 37.6 5.9 5.5 6.1
24 2 1 3 43.243 86.486 1.12434 28.7 4.5 4.1 6.1
25 2 2 0 44.018 88.036 1.1085 10.7 1.7 1.5 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)
|