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【答案】应助回帖
PDF#97-024-8140: 质标=计算值; d=计算值; I=(未知)
Trisodium Divanadium(III) Tris(orthophosphate)
Na3V2(PO4)3
射线=CuKa1 波长=1.5406 滤波法=
校准= 2θ=14.246-89.870 I/Ic(K值)=1.13
文献: Jade从ICSD序号248140(在09/10/10)计算出
六方晶系, R-3c (167) Z=6
晶胞: 8.7288 x 8.7288 x 21.8042 <90.0 x 90.0 x 120.0> P.S=
密度(计算)=3.156 密度(测量)= 分子量= 体积=1438.7
文献: 出处同上
强峰线: 2.79/X 3.74/8 4.42/6 2.52/5 3.11/4 1.87/4 2.83/3 4.36/3
附注: FIZ#248140: "NASICON-type Na3 V2 (P O4)3", Zatovsky, I.V., Acta Crystallographica E , Structure Reports Online, v66 (2010) i12-i12, R=0.0316.
Temperature in Kelvin: 293.
Temperature factors available.
X-ray diffraction from single crystal
2θ d(埃) I(f) ( h k l) θ 1/(2d) 2π/d n^2
14.246 6.2121 25.0 ( 0 1 2) 7.123 0.0805 1.0114
20.066 4.4214 64.8 ( 1 0 4) 10.033 0.1131 1.4211
20.331 4.3644 28.0 ( 1 1 0) 10.166 0.1146 1.4396
23.761 3.7416 75.8 ( 1 1 3) 11.880 0.1336 1.6793
24.475 3.6340 12.5 ( 0 0 6) 12.238 0.1376 1.7290
24.913 3.5712 0.1 ( 2 0 2) 12.457 0.1400 1.7594
28.718 3.1061 41.2 ( 0 2 4) 14.359 0.1610 2.0229
31.555 2.8330 33.3 ( 2 1 1) 15.778 0.1765 2.2179
32.023 2.7927 100.0 ( 1 1 6) 16.011 0.1790 2.2499
32.366 2.7638 0.4 ( 1 2 2) 16.183 0.1809 2.2734
34.967 2.5640 0.1 ( 0 1 8) 17.484 0.1950 2.4506
35.443 2.5306 5.7 ( 2 1 4) 17.721 0.1976 2.4829
35.600 2.5198 46.6 ( 3 0 0) 17.800 0.1984 2.4935
37.606 2.3899 0.3 ( 1 2 5) 18.803 0.2092 2.6291
40.784 2.2107 5.2 ( 2 0 8) 20.392 0.2262 2.8422
41.341 2.1822 0.8 ( 2 2 0) 20.670 0.2291 2.8793
42.649 2.1182 1.4 ( 1 1 9) 21.325 0.2360 2.9663
42.919 2.1056 4.4 ( 2 1 7) 21.459 0.2375 2.9841
43.145 2.0950 0.2 (1,0,10) 21.573 0.2387 2.9991
43.253 2.0900 20.3 ( 2 2 3) 21.627 0.2392 3.0063
43.320 2.0870 3.2 ( 1 3 1) 21.660 0.2396 3.0107
43.678 2.0707 2.1 ( 0 3 6) 21.839 0.2415 3.0343
43.942 2.0589 1.3 ( 3 1 2) 21.971 0.2429 3.0518
45.982 1.9721 16.9 ( 1 2 8) 22.991 0.2535 3.1860
46.363 1.9568 12.5 ( 1 3 4) 23.181 0.2555 3.2109
48.116 1.8896 3.8 ( 3 1 5) 24.058 0.2646 3.3252
48.139 1.8887 6.3 (0,2,10) 24.070 0.2647 3.3267
48.629 1.8708 35.2 ( 2 2 6) 24.314 0.2673 3.3585
48.872 1.8621 4.2 ( 0 4 2) 24.436 0.2685 3.3743
50.166 1.8170 6.9 (0,0,12) 25.083 0.2752 3.4580
51.113 1.7856 0.2 ( 4 0 4) 25.556 0.2800 3.5189
52.575 1.7393 11.9 ( 1 3 7) 26.288 0.2875 3.6125
52.770 1.7333 19.4 (2,1,10) 26.385 0.2885 3.6249
52.920 1.7288 1.4 ( 3 2 1) 26.460 0.2892 3.6345
53.456 1.7127 0.4 ( 2 3 2) 26.728 0.2919 3.6686
54.672 1.6775 0.4 (1,1,12) 27.336 0.2981 3.7457
55.230 1.6618 4.4 ( 3 1 8) 27.615 0.3009 3.7809
55.564 1.6526 7.0 ( 3 2 4) 27.782 0.3026 3.8020
55.674 1.6496 15.4 ( 4 1 0) 27.837 0.3031 3.8089
56.454 1.6286 0.1 (1,2,11) 28.227 0.3070 3.8579
56.728 1.6214 0.2 ( 2 2 9) 28.364 0.3084 3.8751
57.110 1.6115 3.5 ( 2 3 5) 28.555 0.3103 3.8990
57.219 1.6087 2.0 ( 4 1 3) 28.609 0.3108 3.9058
59.471 1.5530 1.8 ( 0 4 8) 29.735 0.3220 4.0458
60.660 1.5254 2.8 (0,1,14) 30.330 0.3278 4.1190
61.111 1.5152 1.3 ( 3 2 7) 30.555 0.3300 4.1467
61.287 1.5113 11.1 (1,3,10) 30.644 0.3308 4.1575
61.703 1.5021 15.1 ( 4 1 6) 30.852 0.3329 4.1830
61.911 1.4975 0.7 ( 5 0 2) 30.956 0.3339 4.1957
63.021 1.4738 5.4 (0,3,12) 31.511 0.3393 4.2632
63.533 1.4632 1.3 ( 2 3 8) 31.767 0.3417 4.2943
63.839 1.4569 3.4 ( 0 5 4) 31.920 0.3432 4.3128
63.941 1.4548 5.8 ( 3 3 0) 31.971 0.3437 4.3189
64.355 1.4464 <1 (2,1,13) 32.178 0.3457 4.3439
64.659 1.4404 2.9 (3,1,11) 32.330 0.3471 4.3622
64.679 1.4400 6.0 (2,0,14) 32.339 0.3472 4.3634
65.284 1.4281 4.1 (4,0,10) 32.642 0.3501 4.3997
65.365 1.4265 1.5 ( 3 3 3) 32.683 0.3505 4.4046
65.416 1.4255 0.1 ( 2 4 1) 32.708 0.3507 4.4076
65.887 1.4165 <1 ( 4 2 2) 32.943 0.3530 4.4358
66.961 1.3963 0.9 (2,2,12) 33.480 0.3581 4.4998
67.754 1.3819 3.3 ( 2 4 4) 33.877 0.3618 4.5467
67.909 1.3791 3.2 (1,1,15) 33.955 0.3625 4.5559
68.568 1.3675 4.8 (1,2,14) 34.284 0.3656 4.5947
68.795 1.3635 0.8 ( 4 1 9) 34.397 0.3667 4.6080
69.138 1.3576 2.9 ( 4 2 5) 34.569 0.3683 4.6282
69.156 1.3573 3.5 (3,2,10) 34.578 0.3684 4.6293
69.284 1.3551 4.7 ( 5 1 1) 34.642 0.3690 4.6368
69.547 1.3506 0.2 ( 3 3 6) 34.774 0.3702 4.6521
69.742 1.3473 <1 ( 1 5 2) 34.871 0.3711 4.6636
70.109 1.3411 0.3 (1,0,16) 35.055 0.3728 4.6849
71.272 1.3221 <1 ( 5 0 8) 35.636 0.3782 4.7525
71.561 1.3175 9.6 ( 5 1 4) 35.781 0.3795 4.7692
72.050 1.3097 1.0 (1,3,13) 36.025 0.3818 4.7974
72.338 1.3052 0.8 (2,3,11) 36.169 0.3831 4.8139
72.769 1.2985 1.2 ( 2 4 7) 36.385 0.3851 4.8387
72.913 1.2963 2.7 ( 1 5 5) 36.457 0.3857 4.8469
73.863 1.2820 0.8 (0,2,16) 36.932 0.3900 4.9011
75.003 1.2653 0.3 ( 4 2 8) 37.501 0.3952 4.9657
75.381 1.2599 8.9 ( 6 0 0) 37.691 0.3969 4.9871
76.067 1.2502 3.3 (3,1,14) 38.033 0.3999 5.0256
76.284 1.2472 <1 ( 3 3 9) 38.142 0.4009 5.0378
76.472 1.2446 4.3 ( 5 1 7) 38.236 0.4017 5.0483
76.631 1.2424 <1 (0,5,10) 38.316 0.4024 5.0572
76.754 1.2407 0.1 ( 4 3 1) 38.377 0.4030 5.0641
77.195 1.2348 1.2 ( 3 4 2) 38.597 0.4049 5.0886
77.548 1.2300 1.1 (2,1,16) 38.774 0.4065 5.1082
78.202 1.2214 <1 (1,4,12) 39.101 0.4094 5.1445
78.669 1.2153 0.2 ( 1 5 8) 39.335 0.4114 5.1702
78.949 1.2117 0.6 ( 4 3 4) 39.474 0.4127 5.1856
78.974 1.2113 2.5 (0,0,18) 39.487 0.4128 5.1870
79.042 1.2105 1.3 ( 5 2 0) 39.521 0.4131 5.1907
79.095 1.2098 0.2 (2,2,15) 39.548 0.4133 5.1936
79.421 1.2056 1.4 (3,2,13) 39.711 0.4147 5.2115
79.718 1.2019 0.1 (0,4,14) 39.859 0.4160 5.2277
80.257 1.1952 <1 ( 3 4 5) 40.129 0.4184 5.2572
80.275 1.1950 1.1 (2,4,10) 40.138 0.4184 5.2581
80.350 1.1940 0.5 ( 2 5 3) 40.175 0.4188 5.2622
80.646 1.1904 0.1 ( 6 0 6) 40.323 0.4200 5.2783
82.342 1.1701 1.5 (1,2,17) 41.171 0.4273 5.3697
82.590 1.1672 <1 (1,1,18) 41.295 0.4284 5.3830
83.310 1.1590 0.2 (4,2,11) 41.655 0.4314 5.4214
83.328 1.1588 3.2 (2,3,14) 41.664 0.4315 5.4223
83.724 1.1543 0.7 ( 4 3 7) 41.862 0.4332 5.4434
83.880 1.1525 0.1 (5,1,10) 41.940 0.4338 5.4516
84.000 1.1512 0.7 ( 1 6 1) 42.000 0.4343 5.4580
84.248 1.1484 4.8 ( 5 2 6) 42.124 0.4354 5.4711
84.431 1.1464 0.2 ( 6 1 2) 42.216 0.4361 5.4808
84.777 1.1426 0.1 (1,3,16) 42.389 0.4376 5.4990
85.420 1.1356 0.8 (3,3,12) 42.710 0.4403 5.5327
85.878 1.1308 2.4 ( 3 4 8) 42.939 0.4422 5.5566
86.153 1.1278 1.7 ( 1 6 4) 43.077 0.4433 5.5709
86.893 1.1201 3.4 (1,5,11) 43.447 0.4464 5.6093
87.443 1.1145 0.3 ( 6 1 5) 43.721 0.4486 5.6376
88.354 1.1054 <1 (4,0,16) 44.177 0.4523 5.6843
89.504 1.0941 <1 (3,1,17) 44.752 0.4570 5.7428
89.750 1.0917 1.8 (3,0,18) 44.875 0.4580 5.7552
89.817 1.0911 0.4 ( 4 4 0) 44.909 0.4583 5.7586
89.870 1.0906 0.6 (1,4,15) 44.935 0.4585 5.7612 |
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