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[求助] 求gama fe2o3的标准卡已有1人参与

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1楼 2016-02-04 10:56:03

已阅关注TA 给TA发消息送TA红花 TA的回帖

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【答案】应助回帖

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感谢参与，应助指数 +1
wufanbeijing: 金币+20, ★★★★★最佳答案 2016-02-04 11:51:05

PDF#88-2359: QM=(Unknown); d=Calculated; I=Calculated
Hematite
Fe2 O3
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=23.851-89.633 I/Ic(RIR)=2.93
Ref: Calculated from ICSD using POWD-12++

Rhombohedral - (Unknown),  R-3c (167) Z=6 mp=
CELL: 5.112 x 5.112 x 13.82 <90.0 x 90.0 x 120.0> P.S=hR10 ($GA) (Al2 O3)
Density(c)=5.086 Density(m)=6.63A Mwt=159.69 Vol=312.77 F(29)=999.9(.0000,30/0)
Ref: Catti, M., Valerio, G., Dovesi, R.
Phys. Rev. B: Condens. Matter, v51 p7441 (1995)
Strong Lines: 2.72/X 2.56/8 1.71/4 3.73/4 1.86/3 1.51/3 1.48/3 2.24/2 1.32/1 1.61/1
FIZ=041541: Structure calculated theoretically.
M Ab initio all-electron (AE) calculations.
DEN.
M PDF 33-664.
No R value given.
At least one TF missing.
Theoretical study of electronic, magnetic, and structural properties of alpha-Fe2 O3 (hematite) e c (R3-CH) A2X3
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
23.851 3.7277 39.2 ( 0 1 2) 11.925 0.1341 1.6855
32.855 2.7237 100.0 ( 1 0 4) 16.428 0.1836 2.3068
35.079 2.5560 77.2 ( 1 1 0) 17.539 0.1956 2.4582
39.075 2.3033 2.4 ( 0 0 6) 19.537 0.2171 2.7279
40.320 2.2350 20.2 ( 1 1 3) 20.160 0.2237 2.8112
42.865 2.1080 2.0 ( 2 0 2) 21.432 0.2372 2.9806
48.822 1.8638 34.7 ( 0 2 4) 24.411 0.2683 3.3711
53.509 1.7111 44.1 ( 1 1 6) 26.755 0.2922 3.6721
55.252 1.6612 0.7 ( 2 1 1) 27.626 0.3010 3.7824
56.542 1.6263 2.2 ( 1 2 2) 28.271 0.3074 3.8635
57.193 1.6093 6.2 ( 0 1 8) 28.596 0.3107 3.9042
61.525 1.5060 25.5 ( 2 1 4) 30.763 0.3320 4.1722
62.929 1.4757 25.2 ( 3 0 0) 31.465 0.3388 4.2577
65.112 1.4314 0.3 ( 1 2 5) 32.556 0.3493 4.3895
68.889 1.3619 1.8 ( 2 0 8) 34.445 0.3671 4.6137
71.449 1.3192 8.6 ( 1 0 10) 35.725 0.3790 4.7628
71.633 1.3163 5.7 ( 1 1 9) 35.817 0.3799 4.7734
74.130 1.2780 5.2 ( 2 2 0) 37.065 0.3912 4.9164
76.620 1.2426 2.1 ( 0 3 6) 38.310 0.4024 5.0566
77.436 1.2315 0.8 ( 2 2 3) 38.718 0.4060 5.1021
78.072 1.2230 0.1 ( 1 3 1) 39.036 0.4088 5.1374
79.161 1.2089 1.3 ( 3 1 2) 39.580 0.4136 5.1973
79.716 1.2019 2.3 ( 1 2 8) 39.858 0.4160 5.2277
82.155 1.1723 3.9 ( 0 2 10) 41.077 0.4265 5.3598
83.483 1.1570 5.4 ( 1 3 4) 41.742 0.4322 5.4307
83.955 1.1517 0.3 ( 0 0 12) 41.977 0.4342 5.4557
86.700 1.1221 0.1 ( 3 1 5) 43.350 0.4456 5.5994
87.147 1.1175 5.6 ( 2 2 6) 43.573 0.4474 5.6225
89.633 1.0928 0.6 ( 0 4 2) 44.816 0.4575 5.7494
或
PDF#80-2186: QM=Calculated(C); d=Calculated; I=Calculated
Iron Oxide
Fe21.34 O32
Radiation=CuKa1 Lambda=1.54060 Filter=
Calibration= 2T=11.164-80.473 I/Ic(RIR)=2.99
Ref: Calculated from ICSD using POWD-12++ (1997)

Tetragonal - Powder Diffraction,  P41212 (92) Z=3 mp=
CELL: 8.3474 x 8.3474 x 25.04219 <90.0 x 90.0 x 90.0> P.S=tP160.02 ($GG) (?)
Density(c)=4.862 Density(m)=6.63A Mwt=1703.76 Vol=1744.92 F(30)=999.9(.0000,41/0)
Ref: Shmakov, A.N., Kryukova, G.N., Tsybulya, S.V., Chuvilin, A.L., Solov'eva, L.P.
J. Appl. Crystallogr., v28 p141 (1995)
Strong Lines: 2.52/X 2.95/4 1.48/4 1.61/3 1.47/2 2.09/2 1.60/1 2.08/1 1.70/1 5.90/1
FIZ=070048: F Superstructure model with vacancies ordered compared to entries ICSD 79196 (cubic) and ICSD 35643 (tetragonal).
Coordinates in the database calculated as described in the paper.
ITF See PDF 00-025-1402.
Calc.
density unusual but tolerable.
Prepared from Fe3O4 at 500 K in He/O2.
Vacancy ordering in gamma-Fe2 O3: synchrotron X-ray powder diffraction and high-resolution electron microscopy studies b19 a2 (P41212) A2X3
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
11.164 7.9190 2.5 ( 1 0 1) 5.582 0.0631 0.7934
12.735 6.9455 3.6 ( 1 0 2) 6.367 0.0720 0.9046
14.135 6.2606 1.4 ( 0 0 4) 7.067 0.0799 1.0036
14.997 5.9025 6.6 ( 1 0 3) 7.499 0.0847 1.0645
14.997 5.9025 6.6 ( 1 1 0) 7.499 0.0847 1.0645
15.410 5.7451 1.2 ( 1 1 1) 7.705 0.0870 1.0937
16.590 5.3390 0.9 ( 1 1 2) 8.295 0.0937 1.1768
18.394 4.8194 2.7 ( 1 1 3) 9.197 0.1037 1.3037
20.664 4.2947 1.0 ( 1 0 5) 10.332 0.1164 1.4630
20.664 4.2947 1.0 ( 1 1 4) 10.332 0.1164 1.4630
21.567 4.1169 0.9 ( 2 0 1) 10.784 0.1215 1.5262
23.273 3.8189 0.4 ( 1 1 5) 11.637 0.1309 1.6453
23.816 3.7331 6.1 ( 1 0 6) 11.908 0.1339 1.6831
23.816 3.7331 6.1 ( 2 0 3) 11.908 0.1339 1.6831
24.083 3.6923 0.8 ( 2 1 1) 12.041 0.1354 1.7017
26.127 3.4078 6.1 ( 1 1 6) 13.064 0.1467 1.8438
26.127 3.4078 6.1 ( 2 1 3) 13.064 0.1467 1.8438
27.096 3.2882 0.2 ( 1 0 7) 13.548 0.1521 1.9108
27.801 3.2063 1.3 ( 2 0 5) 13.901 0.1559 1.9596
27.801 3.2063 1.3 ( 2 1 4) 13.901 0.1559 1.9596
28.491 3.1303 0.2 ( 0 0 8) 14.245 0.1597 2.0072
29.165 3.0594 0.2 ( 1 1 7) 14.583 0.1634 2.0537
29.826 2.9931 0.6 ( 2 1 5) 14.913 0.1671 2.0992
30.259 2.9513 35.9 ( 2 2 0) 15.129 0.1694 2.1290
30.259 2.9513 35.9 ( 2 0 6) 15.129 0.1694 2.1290
31.109 2.8725 0.7 ( 2 2 2) 15.554 0.1741 2.1873
32.143 2.7825 1.3 ( 2 1 6) 16.071 0.1797 2.2581
32.143 2.7825 1.3 ( 2 2 3) 16.071 0.1797 2.2581
32.346 2.7655 0.3 ( 1 1 8) 16.173 0.1808 2.2720
32.346 2.7655 0.3 ( 3 0 1) 16.173 0.1808 2.2720
32.949 2.7162 0.5 ( 3 0 2) 16.474 0.1841 2.3132
32.949 2.7162 0.5 ( 2 0 7) 16.474 0.1841 2.3132
33.932 2.6397 3.8 ( 3 1 0) 16.966 0.1894 2.3803
33.932 2.6397 3.8 ( 3 0 3) 16.966 0.1894 2.3803
34.702 2.5829 0.6 ( 2 1 7) 17.351 0.1936 2.4326
34.702 2.5829 0.6 ( 3 1 2) 17.351 0.1936 2.4326
35.643 2.5168 100.0 ( 3 1 3) 17.821 0.1987 2.4965
35.643 2.5168 100.0 ( 1 1 9) 17.821 0.1987 2.4965
36.925 2.4323 0.4 ( 3 0 5) 18.463 0.2056 2.5832
36.925 2.4323 0.4 ( 3 1 4) 18.463 0.2056 2.5832
37.285 2.4097 3.7 ( 2 2 6) 18.642 0.2075 2.6075
38.520 2.3352 0.2 ( 3 1 5) 19.260 0.2141 2.6906
38.867 2.3152 1.9 ( 3 0 6) 19.434 0.2160 2.7139
38.867 2.3152 1.9 ( 2 0 9) 19.434 0.2160 2.7139
39.039 2.3053 1.1 ( 1 1 10) 19.520 0.2169 2.7255
39.039 2.3053 1.1 ( 3 2 1) 19.520 0.2169 2.7255
40.397 2.2309 1.1 ( 2 1 9) 20.198 0.2241 2.8164
40.397 2.2309 1.1 ( 3 2 3) 20.198 0.2241 2.8164
41.061 2.1964 0.1 ( 3 0 7) 20.531 0.2277 2.8607
41.061 2.1964 0.1 ( 1 0 11) 20.531 0.2277 2.8607
41.554 2.1714 0.3 ( 3 2 4) 20.777 0.2303 2.8936
42.526 2.1240 0.2 ( 1 1 11) 21.263 0.2354 2.9581
42.526 2.1240 0.2 ( 3 1 7) 21.263 0.2354 2.9581
43.322 2.0868 17.9 ( 0 0 12) 21.661 0.2396 3.0108
43.322 2.0868 17.9 ( 4 0 0) 21.661 0.2396 3.0108
43.479 2.0796 10.0 ( 3 0 8) 21.740 0.2404 3.0213
43.479 2.0796 10.0 ( 2 1 10) 21.740 0.2404 3.0213
44.726 2.0245 0.4 ( 1 0 12) 22.363 0.2470 3.1035
44.726 2.0245 0.4 ( 4 0 3) 22.363 0.2470 3.1035
44.880 2.0180 0.4 ( 3 1 8) 22.440 0.2478 3.1136
44.880 2.0180 0.4 ( 4 1 1) 22.440 0.2478 3.1136
45.339 1.9986 0.3 ( 4 1 2) 22.669 0.2502 3.1438
45.339 1.9986 0.3 ( 2 0 11) 22.669 0.2502 3.1438
45.794 1.9798 0.2 ( 4 0 4) 22.897 0.2526 3.1737
46.096 1.9675 0.3 ( 3 0 9) 23.048 0.2541 3.1935
46.096 1.9675 0.3 ( 3 3 0) 23.048 0.2541 3.1935
46.246 1.9615 0.2 ( 3 3 1) 23.123 0.2549 3.2033
46.695 1.9437 0.2 ( 3 2 7) 23.347 0.2572 3.2327
46.695 1.9437 0.2 ( 2 1 11) 23.347 0.2572 3.2327
47.435 1.9150 0.1 ( 3 1 9) 23.718 0.2611 3.2810
47.435 1.9150 0.1 ( 3 3 3) 23.718 0.2611 3.2810
47.582 1.9095 0.2 ( 2 2 10) 23.791 0.2619 3.2906
48.457 1.8770 0.2 ( 1 0 13) 24.229 0.2664 3.3475
48.457 1.8770 0.2 ( 4 1 5) 24.229 0.2664 3.3475
48.891 1.8614 0.4 ( 3 2 8) 24.445 0.2686 3.3756
48.891 1.8614 0.4 ( 3 0 10) 24.445 0.2686 3.3756
49.748 1.8313 0.1 ( 1 1 13) 24.874 0.2730 3.4311
49.748 1.8313 0.1 ( 3 3 5) 24.874 0.2730 3.4311
50.032 1.8216 2.6 ( 2 1 12) 25.016 0.2745 3.4494
50.032 1.8216 2.6 ( 4 2 3) 25.016 0.2745 3.4494
50.173 1.8168 1.5 ( 3 1 10) 25.087 0.2752 3.4585
51.294 1.7797 0.1 ( 3 3 6) 25.647 0.2810 3.5305
51.294 1.7797 0.1 ( 3 2 9) 25.647 0.2810 3.5305
51.847 1.7620 0.1 ( 3 0 11) 25.924 0.2838 3.5660
51.847 1.7620 0.1 ( 4 1 7) 25.924 0.2838 3.5660
52.260 1.7490 0.2 ( 1 0 14) 26.130 0.2859 3.5924
52.260 1.7490 0.2 ( 4 2 5) 26.130 0.2859 3.5924
52.670 1.7364 0.1 ( 4 0 8) 26.335 0.2880 3.6186
53.078 1.7240 0.1 ( 3 1 11) 26.539 0.2900 3.6446
53.078 1.7240 0.1 ( 3 3 7) 26.539 0.2900 3.6446
53.753 1.7039 10.0 ( 2 2 12) 26.876 0.2934 3.6875
53.753 1.7039 10.0 ( 4 2 6) 26.876 0.2934 3.6875
53.887 1.7000 5.5 ( 4 1 8) 26.944 0.2941 3.6961
53.887 1.7000 5.5 ( 3 2 10) 26.944 0.2941 3.6961
54.954 1.6695 1.1 ( 3 0 12) 27.477 0.2995 3.7636
54.954 1.6695 1.1 ( 4 3 0) 27.477 0.2995 3.7636
55.086 1.6658 0.7 ( 3 3 8) 27.543 0.3002 3.7719
55.086 1.6658 0.7 ( 4 3 1) 27.543 0.3002 3.7719
55.481 1.6548 0.3 ( 4 3 2) 27.741 0.3021 3.7969
55.481 1.6548 0.3 ( 4 2 7) 27.741 0.3021 3.7969
55.875 1.6441 0.1 ( 2 0 14) 27.938 0.3041 3.8217
56.137 1.6371 0.7 ( 1 0 15) 28.068 0.3054 3.8381
56.137 1.6371 0.7 ( 3 1 12) 28.068 0.3054 3.8381
56.268 1.6336 0.5 ( 5 1 1) 28.134 0.3061 3.8463
56.658 1.6232 0.2 ( 5 1 2) 28.329 0.3080 3.8708
56.658 1.6232 0.2 ( 3 2 11) 28.329 0.3080 3.8708
57.304 1.6065 25.5 ( 1 1 15) 28.652 0.3112 3.9112
57.304 1.6065 25.5 ( 5 1 3) 28.652 0.3112 3.9112
57.433 1.6032 13.8 ( 4 0 10) 28.716 0.3119 3.9193
57.433 1.6032 13.8 ( 4 2 8) 28.716 0.3119 3.9193
58.201 1.5838 0.2 ( 4 3 5) 29.101 0.3157 3.9671
58.201 1.5838 0.2 ( 3 0 13) 29.101 0.3157 3.9671
58.583 1.5744 0.1 ( 4 1 10) 29.292 0.3176 3.9909
58.964 1.5651 0.1 ( 0 0 16) 29.482 0.3195 4.0145
59.342 1.5560 0.1 ( 3 1 13) 29.671 0.3213 4.0379
59.342 1.5560 0.1 ( 5 1 5) 29.671 0.3213 4.0379
59.595 1.5501 1.1 ( 3 2 12) 29.797 0.3226 4.0535
59.595 1.5501 1.1 ( 2 0 15) 29.797 0.3226 4.0535
59.720 1.5471 0.6 ( 3 3 10) 29.860 0.3232 4.0612
59.720 1.5471 0.6 ( 5 2 1) 29.860 0.3232 4.0612
60.470 1.5297 0.1 ( 2 2 14) 30.235 0.3269 4.1075
60.719 1.5240 2.3 ( 2 1 15) 30.360 0.3281 4.1228
60.719 1.5240 2.3 ( 5 1 6) 30.360 0.3281 4.1228
61.216 1.5129 0.1 ( 4 3 7) 30.608 0.3305 4.1532
61.216 1.5129 0.1 ( 1 1 16) 30.608 0.3305 4.1532
61.586 1.5046 0.1 ( 3 0 14) 30.793 0.3323 4.1759
61.586 1.5046 0.1 ( 5 2 4) 30.793 0.3323 4.1759
62.933 1.4756 35.9 ( 4 0 12) 31.467 0.3388 4.2580
62.933 1.4756 35.9 ( 4 4 0) 31.467 0.3388 4.2580
63.055 1.4731 19.2 ( 5 0 8) 31.528 0.3394 4.2654
64.024 1.4531 1.2 ( 4 4 3) 32.012 0.3441 4.3240
64.024 1.4531 1.2 ( 4 1 12) 32.012 0.3441 4.3240
64.144 1.4507 0.7 ( 1 0 17) 32.072 0.3447 4.3313
64.144 1.4507 0.7 ( 5 1 8) 32.072 0.3447 4.3313
64.505 1.4434 0.2 ( 2 1 16) 32.253 0.3464 4.3530
64.505 1.4434 0.2 ( 4 2 11) 32.253 0.3464 4.3530
64.865 1.4363 0.1 ( 4 4 4) 32.433 0.3481 4.3747
65.104 1.4316 1.1 ( 4 3 9) 32.552 0.3493 4.3890
65.104 1.4316 1.1 ( 3 3 12) 32.552 0.3493 4.3890
65.224 1.4292 0.6 ( 1 1 17) 32.612 0.3498 4.3962
65.224 1.4292 0.6 ( 5 3 1) 32.612 0.3498 4.3962
65.582 1.4223 0.1 ( 5 2 7) 32.791 0.3515 4.4176
65.582 1.4223 0.1 ( 5 3 2) 32.791 0.3515 4.4176
66.175 1.4110 0.3 ( 5 1 9) 33.088 0.3544 4.4531
66.175 1.4110 0.3 ( 3 1 15) 33.088 0.3544 4.4531
67.002 1.3956 0.1 ( 4 1 13) 33.501 0.3583 4.5023
67.002 1.3956 0.1 ( 5 3 4) 33.501 0.3583 4.5023
67.238 1.3912 0.1 ( 4 2 12) 33.619 0.3594 4.5163
67.238 1.3912 0.1 ( 4 4 6) 33.619 0.3594 4.5163
67.355 1.3891 0.2 ( 5 2 8) 33.678 0.3599 4.5232
67.355 1.3891 0.2 ( 2 0 17) 33.678 0.3599 4.5232
68.059 1.3764 0.1 ( 3 3 13) 34.029 0.3633 4.5648
68.059 1.3764 0.1 ( 5 3 5) 34.029 0.3633 4.5648
68.292 1.3723 0.6 ( 1 0 18) 34.146 0.3644 4.5786
68.292 1.3723 0.6 ( 6 0 3) 34.146 0.3644 4.5786
68.409 1.3702 0.3 ( 6 1 1) 34.204 0.3649 4.5854
68.409 1.3702 0.3 ( 2 1 17) 34.204 0.3649 4.5854
69.338 1.3541 1.0 ( 3 2 15) 34.669 0.3692 4.6400
69.338 1.3541 1.0 ( 5 2 9) 34.669 0.3692 4.6400
69.801 1.3463 0.1 ( 3 1 16) 34.901 0.3714 4.6671
69.801 1.3463 0.1 ( 4 3 11) 34.901 0.3714 4.6671
70.147 1.3405 0.1 ( 4 1 14) 35.074 0.3730 4.6873
70.147 1.3405 0.1 ( 4 2 13) 35.074 0.3730 4.6873
70.493 1.3348 0.1 ( 4 4 8) 35.247 0.3746 4.7074
70.838 1.3291 0.1 ( 5 1 11) 35.419 0.3762 4.7274
70.838 1.3291 0.1 ( 5 3 7) 35.419 0.3762 4.7274
71.411 1.3198 3.2 ( 2 0 18) 35.705 0.3788 4.7606
71.411 1.3198 3.2 ( 6 2 0) 35.705 0.3788 4.7606
71.867 1.3126 0.1 ( 6 2 2) 35.934 0.3809 4.7869
72.437 1.3036 0.7 ( 2 1 18) 36.219 0.3835 4.8197
72.437 1.3036 0.7 ( 4 0 15) 36.219 0.3835 4.8197
72.891 1.2966 0.1 ( 3 2 16) 36.446 0.3856 4.8457
72.891 1.2966 0.1 ( 5 4 2) 36.446 0.3856 4.8457
73.458 1.2880 0.1 ( 5 1 12) 36.729 0.3882 4.8781
73.458 1.2880 0.1 ( 4 1 15) 36.729 0.3882 4.8781
73.571 1.2863 0.1 ( 1 1 19) 36.785 0.3887 4.8846
73.571 1.2863 0.1 ( 3 1 17) 36.785 0.3887 4.8846
73.910 1.2813 0.1 ( 5 2 11) 36.955 0.3902 4.9039
73.910 1.2813 0.1 ( 6 1 7) 36.955 0.3902 4.9039
74.473 1.2730 6.5 ( 5 3 9) 37.236 0.3928 4.9358
74.473 1.2730 6.5 ( 3 3 15) 37.236 0.3928 4.9358
75.483 1.2584 1.6 ( 2 2 18) 37.742 0.3973 4.9929
75.483 1.2584 1.6 ( 6 2 6) 37.742 0.3973 4.9929
75.931 1.2521 0.1 ( 0 0 20) 37.965 0.3993 5.0181
75.931 1.2521 0.1 ( 4 0 16) 37.965 0.3993 5.0181
76.266 1.2474 0.1 ( 5 1 13) 38.133 0.4008 5.0369
76.489 1.2444 0.3 ( 5 2 12) 38.244 0.4018 5.0493
76.489 1.2444 0.3 ( 4 2 15) 38.244 0.4018 5.0493
77.490 1.2308 0.1 ( 3 1 18) 38.745 0.4063 5.1051
77.490 1.2308 0.1 ( 6 1 9) 38.745 0.4063 5.1051
77.935 1.2249 0.1 ( 1 1 20) 38.967 0.4082 5.1298
77.935 1.2249 0.1 ( 5 4 7) 38.967 0.4082 5.1298
78.267 1.2205 0.1 ( 6 3 4) 39.133 0.4097 5.1481
78.267 1.2205 0.1 ( 5 0 14) 39.133 0.4097 5.1481
78.930 1.2119 0.1 ( 5 3 11) 39.465 0.4126 5.1847
79.482 1.2048 1.8 ( 4 4 12) 39.741 0.4150 5.2150
80.473 1.1925 0.3 ( 3 2 18) 40.236 0.4193 5.2690
80.473 1.1925 0.3 ( 6 2 9) 40.236 0.4193 5.2690

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