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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GERMANIUM
3, syn, at 135 GPa
Ge
Orthorhombic C mca Z = 16
Cmca
16 .3 .20
Ref.Str.:
Takemura K., Schwarz U., Syassen K., Christensen N.E., Hanfland M.,
Novikov D.L., Loa I. (2001)
* Physica Status Solidi, B223, 385-390
R: ATOMIC. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.886 alpha = 90.0
b = 4.656 beta = 90.0
c = 4.667 gamma = 90.0
Unit cell volume (cub. angs.) = 171.36
Molar volume ( cub.cm/mol.) = 6.45
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.221 0.0 0.0 0.0 Ge = 1.00
2 0.0 0.1721 0.3138 0.0 Ge = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.221 0.0 0.0
2 2 0.0 0.1721 0.3138
3 1 0.279 0.0 0.5
4 2 0.5 0.8279 0.8138
5 1 0.779 0.0 0.0
6 1 0.721 0.0 0.5
7 2 0.5 0.1721 0.1862
8 2 0.0 0.8279 0.6862
9 1 0.221 0.5 0.5
10 2 0.0 0.6721 0.1862
11 1 0.279 0.5 0.0
12 2 0.5 0.3279 0.6862
13 1 0.779 0.5 0.5
14 1 0.721 0.5 0.0
15 2 0.5 0.6721 0.3138
16 2 0.0 0.3279 0.8138
X-ray density (g/cm cub.) = 11.25
MU (1/cm) = 850.588 Mass attenuation coefficient (cm**2/g) = 75.6
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ge 3.336 16
2.4133 2
2.3779 1
2.3779 1
2.4976 2
2.4976 2
2.4133 2
3.2962 1
3.2962 1
3.2962 1
3.2962 1
2.4745 2
2.3725 1
2.3725 1
3.0523 2
3.0523 2
2.4745 2
2 Ge 3.336 13
2.4133 1
2.4976 1
2.4133 1
2.4976 1
2.3641 2
2.4745 1
2.403 2
2.403 2
3.0523 1
2.4745 1
3.0523 1
2.4437 2
2.4437 2
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 2 0 0 11.265 22.531 0.127 49.51 2 14.3 69.4
2 1 1 1 14.672 29.344 0.164 28.36 8 0.5 0.2
3 0 0 2 19.275 38.549 0.214 15.67 2 58.2 361.4
4 0 2 0 19.322 38.644 0.215 15.58 2 84.4 756.4
5 0 2 1 21.701 43.401 0.24 12.03 4 140.5 3236.0
6 3 1 1 22.012 44.024 0.243 11.65 8 128.7 5258.3
7 1 1 2 22.454 44.907 0.248 11.14 8 115.3 4033.1
8 2 0 2 22.555 45.11 0.249 11.03 4 295.8 13141.5
9 2 2 0 22.597 45.193 0.249 10.98 4 270.7 10957.0
10 4 0 0 22.999 45.997 0.254 10.55 2 314.7 7117.5
11 2 2 1 24.72 49.441 0.271 8.96 8 134.1 4389.2
12 0 2 2 27.864 55.729 0.303 6.82 4 232.1 5006.1
13 3 1 2 28.124 56.248 0.306 6.68 8 105.6 2030.4
14 2 2 2 30.435 60.87 0.329 5.59 8 87.8 1174.9
15 4 0 2 30.763 61.525 0.332 5.46 4 8.1 4.8
16 4 2 0 30.796 61.593 0.332 5.45 4 30.1 67.0
17 1 1 3 32.081 64.161 0.345 4.98 8 97.2 1280.5
18 1 3 1 32.146 64.292 0.345 4.96 8 89.2 1073.5
19 4 2 1 32.543 65.086 0.349 4.83 8 118.9 1860.0
20 5 1 1 32.78 65.56 0.351 4.75 8 94.1 1146.1
21 6 0 0 35.878 71.756 0.38 3.95 2 80.0 171.8
22 0 2 3 36.55 73.1 0.387 3.81 4 43.7 99.2
23 3 1 3 36.775 73.549 0.389 3.76 8 11.8 14.4
24 3 3 1 36.836 73.672 0.389 3.75 8 19.2 37.7
25 1 3 2 37.158 74.316 0.392 3.69 8 10.7 11.4
26 4 2 2 37.53 75.06 0.395 3.62 8 163.6 2643.8
27 5 1 2 37.753 75.505 0.397 3.59 8 91.2 812.8
28 2 2 3 38.81 77.621 0.407 3.42 8 42.3 166.5
29 0 0 4 41.315 82.629 0.429 3.1 2 132.0 368.6
30 0 4 0 41.434 82.867 0.43 3.09 2 84.8 151.6
31 3 3 2 41.621 83.242 0.431 3.07 8 10.0 8.3
32 6 0 2 42.27 84.541 0.437 3.01 4 155.5 992.7
33 6 2 0 42.3 84.6 0.437 3.01 4 136.9 769.1
34 0 4 1 43.002 86.004 0.443 2.95 4 113.6 519.2
35 1 1 4 43.439 86.878 0.446 2.92 8 116.8 1085.9
36 2 0 4 43.511 87.021 0.447 2.92 4 127.9 650.0
37 2 4 0 43.629 87.258 0.448 2.91 4 173.2 1188.9
38 6 2 1 43.865 87.729 0.45 2.89 8 100.6 797.2
39 1 3 3 45.059 90.119 0.459 2.83 8 96.7 719.5
40 2 4 1 45.19 90.381 0.461 2.82 8 110.2 932.2
41 4 2 3 45.418 90.837 0.462 2.81 8 38.5 113.3
42 5 1 3 45.634 91.267 0.464 2.8 8 157.8 1899.6
43 5 3 1 45.693 91.385 0.465 2.8 8 151.2 1742.5
44 7 1 1 46.267 92.534 0.469 2.78 8 145.2 1593.9
45 0 2 4 47.601 95.202 0.479 2.74 4 127.3 605.7
46 0 4 2 47.69 95.38 0.48 2.74 4 157.7 928.5
47 3 1 4 47.817 95.635 0.481 2.74 8 110.0 902.8
48 6 2 2 48.556 97.113 0.487 2.73 8 8.8 5.8
49 3 3 3 49.45 98.901 0.493 2.73 8 176.8 2322.2
50 2 2 4 49.807 99.613 0.496 2.73 8 111.3 921.7
51 2 4 2 49.896 99.793 0.496 2.73 8 81.6 494.7
52 4 0 4 50.098 100.196 0.498 2.73 4 86.4 277.5
53 4 4 0 50.218 100.436 0.499 2.73 4 44.5 73.9
54 5 3 2 50.407 100.814 0.5 2.74 8 8.9 5.8
55 7 1 2 50.993 101.985 0.504 2.74 8 75.9 431.0
56 8 0 0 51.39 102.781 0.507 2.75 2 132.6 329.6
57 4 4 1 51.814 103.628 0.51 2.76 8 101.0 768.7
58 0 4 3 55.74 111.48 0.536 2.95 4 37.7 57.2
59 1 3 4 56.274 112.547 0.54 2.99 8 11.5 10.8
60 4 2 4 56.663 113.327 0.542 3.02 8 85.6 602.0
61 6 2 3 56.671 113.343 0.542 3.02 8 33.5 92.0
62 4 4 2 56.76 113.52 0.543 3.02 8 112.8 1048.7
63 5 1 4 56.898 113.796 0.544 3.03 8 98.6 802.9
64 1 1 5 57.92 115.84 0.55 3.12 8 27.1 62.5
65 8 0 2 58.025 116.049 0.551 3.13 4 64.3 176.4
66 8 2 0 58.058 116.115 0.551 3.13 4 49.1 102.9
67 1 5 1 58.117 116.235 0.551 3.14 8 7.6 4.9
68 2 4 3 58.132 116.263 0.551 3.14 8 36.7 115.5
69 5 3 3 58.695 117.389 0.555 3.19 8 15.1 19.9
70 7 1 3 59.345 118.69 0.558 3.26 8 56.4 282.7
71 7 3 1 59.412 118.825 0.559 3.27 8 61.9 340.7
72 8 2 1 59.824 119.647 0.561 3.31 8 82.8 618.8
73 3 3 4 61.209 122.418 0.569 3.48 8 10.9 11.3
74 6 0 4 61.981 123.962 0.573 3.58 4 52.2 133.2
75 6 4 0 62.124 124.247 0.574 3.6 4 88.7 386.2
76 0 2 5 62.761 125.521 0.577 3.7 4 36.7 67.9
77 3 1 5 63.026 126.052 0.578 3.74 8 99.5 1007.3
78 3 5 1 63.246 126.492 0.58 3.77 8 80.7 669.3
79 1 5 2 63.632 127.265 0.582 3.83 8 57.7 347.9
80 6 4 1 64.058 128.116 0.584 3.9 8 88.8 838.4
81 7 3 2 65.105 130.209 0.589 4.09 8 7.6 6.4
82 9 1 1 65.453 130.907 0.59 4.16 8 83.8 794.9
83 2 2 5 65.548 131.097 0.591 4.18 8 35.8 146.2
84 8 2 2 65.578 131.155 0.591 4.18 8 51.5 302.0
85 4 4 3 66.09 132.181 0.593 4.28 8 34.1 135.9
86 0 4 4 69.189 138.378 0.607 5.02 4 101.2 700.9
87 3 5 2 69.651 139.301 0.609 5.15 8 55.0 425.2
88 6 2 4 70.521 141.042 0.612 5.41 8 43.7 282.1
89 6 4 2 70.662 141.324 0.612 5.46 8 19.5 56.6
90 9 1 2 72.456 144.912 0.619 6.09 8 62.1 639.6
91 2 4 4 72.737 145.474 0.62 6.2 8 90.1 1371.9
92 5 3 4 73.644 147.289 0.623 6.59 8 9.9 17.7
93 7 1 4 74.74 149.479 0.626 7.11 8 85.2 1408.0
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 19.275 38.549 2.3335 361.4 2.8 2.8 5.7
2 0 2 0 19.322 38.644 2.328 756.4 5.8 5.8 5.7
3 0 2 1 21.701 43.401 2.08321 3236.0 24.6 24.7 5.7
4 3 1 1 22.012 44.024 2.05516 5258.3 40.0 40.1 5.7
5 1 1 2 22.454 44.907 2.01678 4033.1 30.7 30.7 5.7
6 2 0 2 22.555 45.11 2.00818 13141.5 100.0 100.0 5.7
7 2 2 0 22.597 45.193 2.00467 10957.0 83.4 83.4 5.7
8 4 0 0 22.999 45.997 1.9715 7117.5 54.2 54.1 5.7
9 2 2 1 24.72 49.441 1.84194 4389.2 33.4 33.2 5.7
10 0 2 2 27.864 55.729 1.64809 5006.1 38.1 37.6 5.8
11 3 1 2 28.124 56.248 1.63409 2030.4 15.5 15.2 5.8
12 2 2 2 30.435 60.87 1.5206 1174.9 8.9 8.8 5.8
13 1 1 3 32.081 64.161 1.45032 1280.5 9.7 9.5 5.9
14 1 3 1 32.146 64.292 1.44768 1073.5 8.2 8.0 5.9
15 4 2 1 32.543 65.086 1.43192 1860.0 14.2 13.8 5.9
16 5 1 1 32.78 65.56 1.42272 1146.1 8.7 8.5 5.9
17 6 0 0 35.878 71.756 1.31433 171.8 1.3 1.3 5.9
18 4 2 2 37.53 75.06 1.26446 2643.8 20.1 19.2 6.0
19 5 1 2 37.753 75.505 1.25811 812.8 6.2 5.9 6.0
20 2 2 3 38.81 77.621 1.22901 166.5 1.3 1.2 6.0
21 0 0 4 41.315 82.629 1.16675 368.6 2.8 2.6 6.1
22 0 4 0 41.434 82.867 1.164 151.6 1.2 1.1 6.1
23 6 0 2 42.27 84.541 1.14518 1761.8 13.4 12.5 6.1
24 0 4 1 43.002 86.004 1.1294 519.2 4.0 3.7 6.1
25 1 1 4 43.439 86.878 1.12028 1085.9 8.3 7.7 6.1
26 2 0 4 43.511 87.021 1.1188 650.0 4.9 4.6 6.1
27 2 4 0 43.629 87.258 1.11637 1188.9 9.0 8.4 6.2
28 6 2 1 43.865 87.729 1.11159 797.2 6.1 5.6 6.2
29 1 3 3 45.059 90.119 1.08821 719.5 5.5 5.0 6.2
30 2 4 1 45.19 90.381 1.08574 932.2 7.1 6.5 6.2
31 5 1 3 45.634 91.267 1.07749 1899.6 14.5 13.3 6.2
32 5 3 1 45.693 91.385 1.07641 1742.5 13.3 12.2 6.2
33 7 1 1 46.267 92.534 1.06603 1593.9 12.1 11.1 6.2
34 0 2 4 47.601 95.202 1.04308 605.7 4.6 4.2 6.3
35 0 4 2 47.69 95.38 1.0416 928.5 7.1 6.4 6.3
36 3 1 4 47.817 95.635 1.0395 902.8 6.9 6.2 6.3
37 3 3 3 49.45 98.901 1.01373 2322.2 17.7 15.8 6.4
38 2 2 4 49.807 99.613 1.00839 921.7 7.0 6.3 6.4
39 2 4 2 49.896 99.793 1.00706 494.7 3.8 3.4 6.4
40 4 0 4 50.098 100.196 1.00409 277.5 2.1 1.9 6.4
41 7 1 2 50.993 101.985 0.99127 431.0 3.3 2.9 6.5
42 8 0 0 51.39 102.781 0.98575 329.6 2.5 2.2 6.5
43 4 4 1 51.814 103.628 0.97999 768.7 5.8 5.1 6.5
44 4 2 4 56.663 113.327 0.92199 693.9 5.3 4.4 6.8
45 4 4 2 56.76 113.52 0.92097 1048.7 8.0 6.7 6.8
46 5 1 4 56.898 113.796 0.91952 802.9 6.1 5.1 6.8
47 8 0 2 58.025 116.049 0.90805 279.3 2.1 1.8 6.9
48 7 1 3 59.345 118.69 0.89541 282.7 2.2 1.7 7.0
49 7 3 1 59.412 118.825 0.89479 340.7 2.6 2.1 7.0
50 8 2 1 59.824 119.647 0.89103 618.8 4.7 3.8 7.1
51 6 0 4 61.981 123.962 0.87255 133.2 1.0 0.8 7.3
52 6 4 0 62.124 124.247 0.8714 386.2 2.9 2.3 7.3
53 3 1 5 63.026 126.052 0.86431 1007.3 7.7 5.9 7.4
54 3 5 1 63.246 126.492 0.86263 669.3 5.1 3.9 7.5
55 1 5 2 63.632 127.265 0.85972 347.9 2.6 2.0 7.5
56 6 4 1 64.058 128.116 0.85659 838.4 6.4 4.8 7.6
57 9 1 1 65.453 130.907 0.84681 794.9 6.0 4.5 7.8
58 8 2 2 65.578 131.155 0.84598 448.1 3.4 2.5 7.8
59 4 4 3 66.09 132.181 0.84259 135.9 1.0 0.8 7.9
60 0 4 4 69.189 138.378 0.82404 700.9 5.3 3.6 8.5
61 3 5 2 69.651 139.301 0.82155 425.2 3.2 2.2 8.6
62 6 2 4 70.521 141.042 0.81705 282.1 2.1 1.4 8.8
63 9 1 2 72.456 144.912 0.80786 639.6 4.9 3.0 9.4
64 2 4 4 72.737 145.474 0.80662 1371.9 10.4 6.3 9.5
65 7 1 4 74.74 149.479 0.79843 1408.0 10.7 5.9 10.3
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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