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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NIERITE
1, syn
Si(3)N(4)
Hexagonal P 31c Z = 4
P31c
24 .2 .11
Ref.Str.:
Kohatsu I., McCauley J.W. (1974)
* Materials Research Bull., 9. 917-920
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 7.766 alpha = 90.0
b = 7.766 beta = 90.0
c = 5.615 gamma = 120.0
Unit cell volume (cub. angs.) = 293.28
Molar volume ( cub.cm/mol.) = 44.16
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.513 0.4305 0.658 0.0 Si = 0.96, Si = 0.0
2 0.168 0.915 0.4504 0.0 Si = 0.99, Si = 0.0
3 0.6124 0.9592 0.4343 0.0 N = 1.00
4 0.3199 0.0046 0.7045 0.0 N = 1.00
5 0.6667 0.3333 0.6015 0.0 N = 1.00
6 0.0 0.0 0.452 0.0 N = 0.98, N = 0.0
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.513 0.4305 0.658
2 2 0.168 0.915 0.4504
3 3 0.6124 0.9592 0.4343
4 4 0.3199 0.0046 0.7045
5 5 0.6667 0.3333 0.6015
6 6 0.0 0.0 0.452
7 1 0.5695 0.0825 0.658
8 1 0.9175 0.487 0.658
9 2 0.085 0.253 0.4504
10 2 0.747 0.832 0.4504
11 3 0.0408 0.6532 0.4343
12 3 0.3468 0.3876 0.4343
13 4 0.9954 0.3153 0.7045
14 4 0.6847 0.6801 0.7045
15 1 0.4305 0.513 0.158
16 2 0.915 0.168 0.9504
17 3 0.9592 0.6124 0.9343
18 4 0.0046 0.3199 0.2045
19 5 0.3333 0.6667 0.1015
20 6 0.0 0.0 0.952
21 1 0.0825 0.5695 0.158
22 1 0.487 0.9175 0.158
23 2 0.253 0.085 0.9504
24 2 0.832 0.747 0.9504
25 3 0.6532 0.0408 0.9343
26 3 0.3876 0.3468 0.9343
27 4 0.3153 0.9954 0.2045
28 4 0.6801 0.6847 0.2045
X-ray density (g/cm cub.) = 3.13
MU (1/cm) = 122.23 Mass attenuation coefficient (cm**2/g) = 39.11
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Si ,Si 2.244 4
1.7306 5
1.7101 3
1.7375 4
1.7734 3
2 Si ,Si 2.244 4
1.758 4
1.7318 6
1.7634 3
1.7001 4
3 N 3.552 11
2.896 4
2.8769 5
2.8666 6
3.2513 4
2.921 4
3.2026 4
2.9028 5
2.8606 3
2.8606 3
2.7779 4
2.7579 4
4 N 3.552 12
2.896 3
2.6887 5
2.8451 6
2.921 3
3.2513 3
3.2026 3
3.4844 5
2.8312 6
2.7777 3
2.7581 3
2.8082 4
2.8082 4
5 N 3.552 12
2.8769 3
2.6887 4
2.8769 3
2.8769 3
2.6887 4
2.6887 4
2.9028 3
3.4844 4
2.9028 3
2.9029 3
3.4845 4
3.4845 4
6 N ,N 3.552 11
2.8666 3
2.8451 4
2.8666 3
2.8666 3
2.845 4
2.8451 4
2.8312 4
2.8075 6
2.8075 6
2.8311 4
2.8312 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 1 0 0 6.577 13.153 0.074 149.51 6 12.4 160.9
2 1 0 1 10.294 20.589 0.116 59.71 12 31.6 831.0
3 1 1 0 11.442 22.884 0.129 47.93 6 33.7 379.2
4 2 0 0 13.242 26.484 0.149 35.27 6 31.9 251.0
5 2 0 1 15.486 30.971 0.173 25.26 12 48.1 815.6
6 0 0 2 15.924 31.848 0.178 23.78 2 36.2 72.5
7 1 0 2 17.296 34.592 0.193 19.88 12 51.4 734.0
8 2 1 0 17.639 35.278 0.197 19.04 12 54.4 787.2
9 2 1 -1 19.428 38.856 0.216 15.4 12 38.8 323.9
10 2 1 1 19.428 38.856 0.216 15.4 12 25.0 133.8
11 1 1 -2 19.79 39.579 0.22 14.78 6 22.8 53.4
12 1 1 2 19.79 39.579 0.22 14.78 6 11.3 13.1
13 3 0 0 20.096 40.192 0.223 14.28 6 19.5 37.9
14 2 0 2 20.941 41.883 0.232 13.03 12 37.9 261.6
15 3 0 1 21.713 43.427 0.24 12.01 12 46.4 360.6
16 2 2 0 23.375 46.75 0.258 10.17 6 20.2 29.1
17 2 1 -2 24.128 48.256 0.265 9.46 12 23.9 75.5
18 2 1 2 24.128 48.256 0.265 9.46 12 5.9 4.6
19 3 1 0 24.39 48.78 0.268 9.23 12 22.3 64.3
20 1 0 3 25.289 50.578 0.277 8.5 12 28.8 98.7
21 3 1 -1 25.794 51.588 0.282 8.13 12 2.1 0.5
22 3 1 1 25.794 51.588 0.282 8.13 12 37.7 161.2
23 3 0 2 26.084 52.169 0.285 7.93 12 7.7 6.6
24 4 0 0 27.266 54.532 0.297 7.17 6 4.8 1.1
25 2 0 3 28.099 56.198 0.306 6.69 12 26.7 66.7
26 4 0 1 28.569 57.138 0.31 6.44 12 8.2 6.0
27 2 2 -2 28.84 57.681 0.313 6.31 6 33.3 48.8
28 2 2 2 28.84 57.681 0.313 6.31 6 63.0 174.7
29 3 1 -2 29.721 59.443 0.322 5.9 12 12.2 12.2
30 3 1 2 29.721 59.443 0.322 5.9 12 14.5 17.3
31 3 2 0 29.949 59.898 0.324 5.8 12 17.7 25.4
32 2 1 -3 30.735 61.47 0.332 5.47 12 10.4 8.2
33 2 1 3 30.735 61.47 0.332 5.47 12 25.9 51.3
34 3 2 -1 31.18 62.36 0.336 5.3 12 62.5 288.6
35 3 2 1 31.18 62.36 0.336 5.3 12 12.1 10.8
36 4 1 0 31.658 63.315 0.341 5.13 12 11.9 10.2
37 4 0 2 32.276 64.552 0.347 4.91 12 8.3 4.7
38 3 0 3 32.42 64.84 0.348 4.87 12 60.7 249.8
39 4 1 -1 32.852 65.705 0.352 4.73 12 17.2 19.4
40 4 1 1 32.852 65.705 0.352 4.73 12 56.8 212.8
41 0 0 4 33.28 66.56 0.356 4.6 2 112.0 134.2
42 1 0 4 34.094 68.188 0.364 4.37 12 25.5 39.8
43 3 2 -2 34.726 69.452 0.37 4.21 12 55.7 182.2
44 3 2 2 34.726 69.452 0.37 4.21 12 49.8 145.5
45 5 0 0 34.935 69.871 0.372 4.16 6 20.0 11.7
46 3 1 -3 35.662 71.324 0.378 3.99 12 27.4 41.7
47 3 1 3 35.662 71.324 0.378 3.99 12 23.6 31.1
48 1 1 -4 35.696 71.392 0.379 3.98 6 12.1 4.1
49 1 1 4 35.696 71.392 0.379 3.98 6 41.5 47.9
50 5 0 1 36.076 72.151 0.382 3.9 12 32.5 57.4
51 4 1 -2 36.315 72.631 0.384 3.85 12 51.4 142.0
52 4 1 2 36.315 72.631 0.384 3.85 12 33.8 61.3
53 2 0 4 36.486 72.971 0.386 3.82 12 28.3 42.6
54 3 3 0 36.521 73.042 0.386 3.81 6 66.7 118.4
55 4 2 0 37.304 74.607 0.393 3.66 12 23.0 27.1
56 4 0 3 38.012 76.025 0.4 3.54 12 9.8 4.8
57 4 2 -1 38.416 76.833 0.403 3.48 12 16.5 13.2
58 4 2 1 38.416 76.833 0.403 3.48 12 34.7 58.5
59 2 1 -4 38.817 77.634 0.407 3.42 12 28.3 38.0
60 2 1 4 38.817 77.634 0.407 3.42 12 36.4 63.3
61 5 0 2 39.419 78.838 0.412 3.33 12 24.7 28.4
62 5 1 0 39.619 79.238 0.414 3.3 12 18.6 16.0
63 3 2 -3 40.315 80.63 0.42 3.22 12 21.4 20.5
64 3 2 3 40.315 80.63 0.42 3.22 12 47.5 101.1
65 3 0 4 40.348 80.696 0.42 3.21 12 9.6 4.2
66 5 1 -1 40.713 81.425 0.423 3.17 12 38.2 64.5
67 5 1 1 40.713 81.425 0.423 3.17 12 4.4 0.9
68 3 3 -2 40.944 81.887 0.425 3.14 6 16.5 5.9
69 3 3 2 40.944 81.887 0.425 3.14 6 22.8 11.4
70 4 2 -2 41.702 83.403 0.432 3.07 12 14.9 9.5
71 4 2 2 41.702 83.403 0.432 3.07 12 29.4 36.9
72 4 1 -3 41.833 83.665 0.433 3.05 12 43.0 78.7
73 4 1 3 41.833 83.665 0.433 3.05 12 13.3 7.6
74 2 2 -4 42.62 85.24 0.44 2.98 6 15.2 4.8
75 2 2 4 42.62 85.24 0.44 2.98 6 7.8 1.3
76 3 1 -4 43.374 86.747 0.446 2.93 12 21.5 18.9
77 3 1 4 43.374 86.747 0.446 2.93 12 10.8 4.8
78 6 0 0 43.407 86.815 0.446 2.92 6 4.9 0.5
79 5 1 -2 43.963 87.927 0.451 2.89 12 30.4 37.2
80 5 1 2 43.963 87.927 0.451 2.89 12 17.3 12.1
81 1 0 5 44.06 88.12 0.451 2.88 12 6.3 1.6
82 4 3 0 44.16 88.319 0.452 2.87 12 27.7 30.8
83 6 0 1 44.487 88.973 0.455 2.86 12 13.7 7.5
84 5 0 3 44.845 89.691 0.458 2.84 12 18.4 13.5
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 1 0 0 6.577 13.153 6.72555 160.9 19.4 19.5 5.6
2 1 0 1 10.294 20.589 4.31029 831.0 100.0 100.0 5.6
3 1 1 0 11.442 22.884 3.883 379.2 45.6 45.6 5.6
4 2 0 0 13.242 26.484 3.36278 251.0 30.2 30.1 5.6
5 2 0 1 15.486 30.971 2.88497 815.6 98.1 97.4 5.6
6 0 0 2 15.924 31.848 2.8075 72.5 8.7 8.6 5.6
7 1 0 2 17.296 34.592 2.59083 734.0 88.3 87.3 5.7
8 2 1 0 17.639 35.278 2.54202 787.2 94.7 93.6 5.7
9 2 1 1 19.428 38.856 2.31576 457.7 55.1 54.3 5.7
10 1 1 2 19.79 39.579 2.27512 66.5 8.0 7.9 5.7
11 3 0 0 20.096 40.192 2.24185 37.9 4.6 4.5 5.7
12 2 0 2 20.941 41.883 2.15515 261.6 31.5 30.9 5.7
13 3 0 1 21.713 43.427 2.08204 360.6 43.4 42.5 5.7
14 2 2 0 23.375 46.75 1.9415 29.1 3.5 3.4 5.7
15 2 1 2 24.128 48.256 1.88436 80.0 9.6 9.4 5.7
16 3 1 0 24.39 48.78 1.86533 64.3 7.7 7.5 5.7
17 1 0 3 25.289 50.578 1.80315 98.7 11.9 11.5 5.8
18 3 1 1 25.794 51.588 1.77021 161.2 19.4 18.8 5.8
19 2 0 3 28.099 56.198 1.63542 66.7 8.0 7.7 5.8
20 2 2 2 28.84 57.681 1.59686 223.5 26.9 25.9 5.8
21 3 1 2 29.721 59.443 1.55367 29.5 3.6 3.4 5.8
22 3 2 0 29.949 59.898 1.54295 25.4 3.1 2.9 5.8
23 2 1 3 30.735 61.47 1.50719 59.5 7.2 6.9 5.8
24 3 2 1 31.18 62.36 1.4878 299.4 36.0 34.5 5.8
25 4 1 0 31.658 63.315 1.46764 10.2 1.2 1.2 5.9
26 3 0 3 32.42 64.84 1.43676 249.8 30.1 28.6 5.9
27 4 1 1 32.852 65.705 1.41993 232.2 27.9 26.6 5.9
28 0 0 4 33.28 66.56 1.40375 134.2 16.2 15.4 5.9
29 1 0 4 34.094 68.188 1.37414 39.8 4.8 4.5 5.9
30 3 2 2 34.726 69.452 1.35219 327.7 39.4 37.3 5.9
31 5 0 0 34.935 69.871 1.34511 11.7 1.4 1.3 5.9
32 3 1 3 35.662 71.324 1.32122 72.9 8.8 8.3 5.9
33 1 1 4 35.696 71.392 1.32013 52.0 6.3 5.9 5.9
34 5 0 1 36.076 72.151 1.3081 57.4 6.9 6.5 5.9
35 4 1 2 36.315 72.631 1.30064 203.3 24.5 23.0 6.0
36 2 0 4 36.486 72.971 1.29541 42.6 5.1 4.8 6.0
37 3 3 0 36.521 73.042 1.29433 118.4 14.2 13.4 6.0
38 4 2 0 37.304 74.607 1.27101 27.1 3.3 3.1 6.0
39 4 2 1 38.416 76.833 1.23965 71.7 8.6 8.0 6.0
40 2 1 4 38.817 77.634 1.22884 101.3 12.2 11.3 6.0
41 5 0 2 39.419 78.838 1.21307 28.4 3.4 3.2 6.0
42 5 1 0 39.619 79.238 1.20794 16.0 1.9 1.8 6.0
43 3 2 3 40.315 80.63 1.19056 121.6 14.6 13.5 6.1
44 5 1 1 40.713 81.425 1.18093 65.4 7.9 7.3 6.1
45 3 3 2 40.944 81.887 1.17543 17.3 2.1 1.9 6.1
46 4 2 2 41.702 83.403 1.15788 46.4 5.6 5.1 6.1
47 4 1 3 41.833 83.665 1.15492 86.3 10.4 9.5 6.1
48 3 1 4 43.374 86.747 1.12163 23.7 2.8 2.6 6.1
49 5 1 2 43.963 87.927 1.1096 49.3 5.9 5.4 6.2
50 4 3 0 44.16 88.319 1.10567 30.8 3.7 3.4 6.2
51 5 0 3 44.845 89.691 1.09229 13.5 1.6 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)
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