引用回帖: 6楼 : Originally posted by
lqingh506 at 2013-07-06 09:44:25
一般原子占位不精修,除非数据质量做够好才行,不知道你是用什么计算的晶胞参数,是通过精修算的么?...
我也不知道,就是在表征的时候让表征的老师帮忙算了下,有一个text文件。你能帮看看吗?
USER: Administrator
JADE: Cell Refinement Report
DATE: Sunday, May 06, 2012 08:24p
FILE: [WM-6110.DAT]
SCAN: 10.02/79.9783/0.02/1(sec), Cu, I(max)=10973, 05/06/12 18:45
PEAK: 23-pts/Parabolic Filter, Threshold=3.0, Cutoff=0.1%, BG=3/1.0, Peak-Top=Summit
NOTE: Intensity = Counts, 2T(0)=0.0(deg), Wavelength to Compute d-Spacing = 1.54056? (Cu/K-alpha1)
Cell Type = Monoclinic, I2/b (15) <c-unique>
Initial Cell = 5.1935 x 5.0898 x 11.6972 <90.0 x 90.0 x 90.387>
Refined Cell = 5.18863(0.010795), 5.09036(0.009739), 11.69668(0.000228) [90.2856(0.00618)]
Vol= 308.93 A^3, Density(c)= 6.9640 (Chemical Formula =BiVO4, Z=4.0)
Two-Theta Error Window = 0.3(deg), Zero Offset = 0.0(deg), Displacement = 0.0(deg)
ESD of Fit = 0.0366(deg), |Delta 2-Theta| = 0.0265(deg), |Delta d| = 0.00111(?), F(30) = 20.8(61)
Intensity Weighting = Sqrt(I%), Two-Theta Range = 10.02/79.98(deg), (x) Outlier Rejection at 2.0 sigmas
2T(cor) = 2T(obs) - Zero Offset - Displacement (cal=Calculated, obs=Observed, cor=Corrected)
( h k l) 2T(cal) 2T(cor) 2T(obs) Delta d(cal) d(cor) d(obs) Del-d ?
( 0 0 2) 15.137 15.141 15.141 -0.005 5.8483 5.8466 5.8466 0.0018
( 1 0 1) 18.693 --- 4.7429 ---
( 0 1 1) 18.998 18.979 18.979 0.020 4.6675 4.6722 4.6722 -0.0048
( 1 0 3) 28.615 --- 3.1170 ---
( 0 1 3) 28.820 28.880 28.880 -0.060 3.0953 3.0890 3.0890 0.0063
( 1 1 2) 28.957 --- 3.0809 ---
( 0 0 4) 30.546 30.539 30.539 0.007 2.9242 2.9248 2.9248 -0.0006
( 2 0 0) 34.545 34.540 34.540 0.004 2.5943 2.5946 2.5946 -0.0003
( 0 2 0) 35.233 35.198 35.198 0.035 2.5451 2.5476 2.5476 -0.0025
( 2 0 2) 37.909 37.879 37.879 0.030 2.3714 2.3732 2.3732 -0.0018
( 0 2 2) 38.545 --- 2.3337 ---
(-1 1 4) 39.485 39.519 39.519 -0.034 2.2803 2.2785 2.2785 0.0019
( 1 1 4) 39.565 --- 2.2759 ---
( 2 1 1) 39.797 39.858 39.858 -0.061 2.2632 2.2599 2.2599 0.0033
(-1 2 1) 40.097 40.039 40.039 0.059 2.2469 2.2501 2.2501 -0.0032
( 1 2 1) 40.256 40.235 40.235 0.021 2.2384 2.2395 2.2395 -0.0011
( 1 0 5) 42.347 --- 2.1326 ---
( 0 1 5) 42.493 42.460 42.460 0.032 2.1256 2.1272 2.1272 -0.0016
(-2 1 3) 45.515 45.478 45.478 0.037 1.9912 1.9928 1.9928 -0.0015
( 2 1 3) 45.659 45.604 45.604 0.055 1.9853 1.9876 1.9876 -0.0023
(-1 2 3) 45.928 45.958 45.958 -0.030 1.9743 1.9731 1.9731 0.0012
( 1 2 3) 46.070 46.097 46.097 -0.027 1.9685 1.9674 1.9674 0.0011
( 0 0 6) 46.548 --- 1.9494 ---
( 2 0 4) 46.772 46.760 46.760 0.012 1.9406 1.9411 1.9411 -0.0005
( 0 2 4) 47.310 47.299 47.299 0.011 1.9198 1.9202 1.9202 -0.0004
(-2 2 0) 50.038 50.018 50.018 0.020 1.8214 1.8220 1.8220 -0.0007
( 2 2 0) 50.305 50.299 50.299 0.006 1.8123 1.8125 1.8125 -0.0002
(-2 2 2) 52.585 52.639 52.639 -0.054 1.7390 1.7373 1.7373 0.0017
( 2 2 2) 52.842 --- 1.7311 ---
(-1 1 6) 53.250 53.260 53.260 -0.009 1.7188 1.7185 1.7185 0.0003
( 1 1 6) 53.314 --- 1.7169 ---
( 3 0 1) 53.515 --- 1.7109 ---
( 0 3 1) 54.609 54.621 54.621 -0.012 1.6792 1.6789 1.6789 0.0003
(-2 1 5) 55.810 --- 1.6459 ---
( 2 1 5) 55.934 55.859 55.859 0.075 1.6425 1.6446 1.6446 -0.0020 x
(-1 2 5) 56.166 --- 1.6363 ---
( 1 2 5) 56.290 --- 1.6330 ---
( 1 0 7) 57.933 57.919 57.919 0.014 1.5905 1.5909 1.5909 -0.0003
( 0 1 7) 58.049 --- 1.5876 ---
( 3 0 3) 58.317 --- 1.5810 ---
( 3 1 2) 58.570 58.438 58.438 0.132 1.5747 1.5780 1.5780 -0.0032 x
( 2 0 6) 59.241 59.239 59.239 0.002 1.5585 1.5585 1.5585 0.0000
( 1 3 2) 59.489 --- 1.5526 ---
( 0 2 6) 59.698 --- 1.5476 ---
( 2 2 4) 60.005 59.999 59.999 0.006 1.5404 1.5406 1.5406 -0.0001
( 0 0 8) 63.584 63.580 63.580 0.004 1.4621 1.4622 1.4622 -0.0001
(-3 1 4) 65.162 64.879 64.879 0.283 1.4304 1.4360 1.4360 -0.0056 x
( 3 1 4) 65.331 65.337 65.337 -0.005 1.4271 1.4270 1.4270 0.0001
(-3 2 1) 65.537 --- 1.4232 ---
( 3 2 1) 65.874 --- 1.4167 ---
(-1 3 4) 66.027 66.018 66.018 0.009 1.4138 1.4140 1.4140 -0.0002
( 1 3 4) 66.195 --- 1.4106 ---
( 2 3 1) 66.413 66.441 66.441 -0.029 1.4065 1.4060 1.4060 0.0005
( 3 0 5) 67.266 67.257 67.257 0.009 1.3907 1.3909 1.3909 -0.0002
( 0 3 5) 68.224 68.138 68.138 0.086 1.3735 1.3750 1.3750 -0.0015 x
( 1 1 8) 69.233 69.219 69.219 0.015 1.3559 1.3562 1.3562 -0.0003
( 2 1 7) 69.391 --- 1.3532 ---
(-1 2 7) 69.597 --- 1.3497 ---
( 1 2 7) 69.707 69.759 69.759 -0.052 1.3479 1.3470 1.3470 0.0009
( 3 2 3) 70.163 70.161 70.161 0.002 1.3402 1.3403 1.3403 0.0000
(-2 3 3) 70.359 --- 1.3370 ---
(-2 2 6) 70.729 70.561 70.561 0.168 1.3309 1.3336 1.3336 -0.0028 x
( 2 2 6) 70.946 70.979 70.979 -0.033 1.3273 1.3268 1.3268 0.0005
( 4 0 0) 72.858 72.838 72.838 0.020 1.2971 1.2975 1.2975 -0.0003
( 2 0 8) 74.421 74.400 74.400 0.021 1.2737 1.2740 1.2740 -0.0003
( 0 4 0) 74.500 --- 1.2726 ---
( 0 2 8) 74.829 74.760 74.760 0.069 1.2678 1.2688 1.2688 -0.0010
( 0 1 9) 75.426 --- 1.2592 ---
(-3 1 6) 75.725 --- 1.2550 ---
( 3 1 6) 75.883 75.957 75.957 -0.074 1.2528 1.2517 1.2517 0.0010 x
(-1 3 6) 76.536 76.599 76.599 -0.063 1.2437 1.2428 1.2428 0.0009
( 1 3 6) 76.694 --- 1.2415 ---
(-1 4 1) 77.509 --- 1.2305 ---
( 1 4 1) 77.719 77.653 77.653 0.066 1.2277 1.2286 1.2286 -0.0009
(-3 2 5) 78.115 --- 1.2225 ---
( 3 2 5) 78.430 78.397 78.397 0.033 1.2184 1.2188 1.2188 -0.0004
(-2 3 5) 78.618 78.637 78.637 -0.019 1.2159 1.2157 1.2157 0.0002
( 2 3 5) 78.932 79.059 79.059 -0.128 1.2119 1.2102 1.2102 0.0016 x
( 3 0 7) 79.730 --- 1.2017 ---
(-4 1 3) 80.057 --- 1.1976 ---