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看他們有用這個(gè)的 PDF#01-072-1829(RDB): 質(zhì)標(biāo)=星印(S); d=計(jì)算值; I=計(jì)算值 Sodium Iron Phosphate Hydroxide Na2 Fe ( P O4 ) ( O H ) 射線=CuKá1 波長=1.5406 濾波法= 校準(zhǔn)= 2θ=12.763-79.657 I/Ic(K值)=0.96 文獻(xiàn): Kabalov, J.K., Simonov, M.A., Belov, N.V. Dokl. Akad. Nauk SSSR, v215 p850 (1974) 正交晶系 - 單晶衍射, Pbcn (60) Z=8 晶胞: 5.227 x 13.861 x 11.774 <90.0 x 90.0 x 90.0> P.S=oP80.00 密度(計(jì)算)=3.33 密度(測量)= 分子量=213.81 體積=853.04 F(30)=83.6(0.0080,45/0) 文獻(xiàn): 出處同上 強(qiáng)峰線: 6.93/X 2.59/8 2.59/8 2.61/7 2.99/6 2.99/6 2.56/5 1.97/4 ANX: ABC2X5. Analysis: H1 Fe1 Na2 O5 P1. Formula from original source: Na2 Fe (P O4) (O H). ICSD Collection Code: 20064. Wyckoff Sequence: d8 c2(PBCN). Unit Cell Data Source: Single Crystal. 2θ d(埃) I(f) ( h k l ) θ 1/(2d) 2π/d n^2 12.763 6.9305 100.0 ( 0 2 0) 6.381 0.0721 0.9066 15.037 5.8870 19.0 ( 0 0 2) 7.519 0.0849 1.0673 18.123 4.8908 0.1 ( 1 1 0) 9.062 0.1022 1.2847 19.771 4.4868 12.8 ( 0 2 2) 9.886 0.1114 1.4004 22.587 3.9334 33.0 ( 1 2 1) 11.293 0.1271 1.5974 23.631 3.7619 5.4 ( 1 1 2) 11.815 0.1329 1.6702 25.713 3.4618 6.7 ( 0 4 0) 12.857 0.1444 1.8150 25.713 3.4618 6.7 ( 1 3 0) 12.857 0.1444 1.8150 26.071 3.4151 23.4 ( 0 2 3) 13.036 0.1464 1.8398 26.153 3.4045 35.1 ( 1 2 2) 13.077 0.1469 1.8455 26.822 3.3212 4.1 ( 1 3 1) 13.411 0.1505 1.8918 26.822 3.3212 4.1 ( 0 4 1) 13.411 0.1505 1.8918 29.150 3.0610 3.5 ( 1 1 3) 14.575 0.1633 2.0527 29.896 2.9863 59.1 ( 1 3 2) 14.948 0.1674 2.1040 29.896 2.9863 59.1 ( 0 4 2) 14.948 0.1674 2.1040 30.341 2.9435 28.2 ( 0 0 4) 15.171 0.1699 2.1346 31.261 2.8590 1.0 ( 1 2 3) 15.630 0.1749 2.1977 31.878 2.8050 1.7 ( 1 4 1) 15.939 0.1783 2.2400 33.036 2.7093 0.5 ( 0 2 4) 16.518 0.1846 2.3191 34.284 2.6135 65.1 ( 2 0 0) 17.142 0.1913 2.4041 34.564 2.5930 81.5 ( 1 4 2) 17.282 0.1928 2.4232 34.564 2.5930 81.5 ( 1 3 3) 17.282 0.1928 2.4232 34.955 2.5648 48.8 ( 1 0 4) 17.478 0.1949 2.4498 35.755 2.5092 0.4 ( 2 1 1) 17.878 0.1993 2.5040 36.664 2.4491 7.7 ( 2 2 0) 18.332 0.2042 2.5655 36.664 2.4491 7.7 ( 1 5 0) 18.332 0.2042 2.5655 37.355 2.4054 6.1 ( 1 2 4) 18.678 0.2079 2.6122 37.478 2.3978 5.9 ( 1 5 1) 18.739 0.2085 2.6205 37.478 2.3978 5.9 ( 2 2 1) 18.739 0.2085 2.6205 38.201 2.3540 0.1 ( 2 1 2) 19.101 0.2124 2.6692 38.676 2.3262 0.4 ( 1 4 3) 19.338 0.2149 2.7011 38.955 2.3102 0.3 ( 0 6 0) 19.477 0.2164 2.7198 39.729 2.2669 0.4 ( 0 6 1) 19.864 0.2206 2.7717 39.887 2.2583 1.6 ( 1 5 2) 19.943 0.2214 2.7822 39.887 2.2583 1.6 ( 2 2 2) 19.943 0.2214 2.7822 40.163 2.2434 4.7 ( 1 3 4) 20.082 0.2229 2.8007 40.163 2.2434 4.7 ( 0 4 4) 20.082 0.2229 2.8007 40.349 2.2335 2.9 ( 2 3 1) 20.175 0.2239 2.8132 40.423 2.2296 5.9 ( 0 2 5) 20.211 0.2243 2.8181 41.978 2.1505 2.3 ( 0 6 2) 20.989 0.2325 2.9217 41.978 2.1505 2.3 ( 2 1 3) 20.989 0.2325 2.9217 42.576 2.1217 0.8 ( 2 3 2) 21.288 0.2357 2.9614 42.576 2.1217 0.8 ( 1 1 5) 21.288 0.2357 2.9614 43.328 2.0866 6.5 ( 2 4 0) 21.664 0.2396 3.0112 43.478 2.0798 4.9 ( 1 6 1) 21.739 0.2404 3.0211 43.478 2.0798 4.9 ( 1 5 3) 21.739 0.2404 3.0211 43.572 2.0755 5.1 ( 2 2 3) 21.786 0.2409 3.0273 43.882 2.0615 8.4 ( 1 4 4) 21.941 0.2425 3.0478 44.038 2.0546 4.9 ( 2 4 1) 22.019 0.2434 3.0582 45.576 1.9888 2.9 ( 0 6 3) 22.788 0.2514 3.1593 45.576 1.9888 2.9 ( 1 6 2) 22.788 0.2514 3.1593 46.117 1.9667 42.1 ( 2 4 2) 23.058 0.2542 3.1948 46.117 1.9667 42.1 ( 2 3 3) 23.058 0.2542 3.1948 46.225 1.9623 23.9 ( 0 0 6) 23.113 0.2548 3.2019 46.426 1.9543 14.2 ( 2 0 4) 23.213 0.2558 3.2150 46.594 1.9477 7.8 ( 0 4 5) 23.297 0.2567 3.2260 46.594 1.9477 7.8 ( 1 3 5) 23.297 0.2567 3.2260 48.155 1.8881 2.2 ( 0 2 6) 24.077 0.2648 3.3278 48.304 1.8826 3.0 ( 1 5 4) 24.152 0.2656 3.3374 48.304 1.8826 3.0 ( 2 2 4) 24.152 0.2656 3.3374 48.449 1.8773 2.3 ( 2 5 1) 24.225 0.2663 3.3469 48.916 1.8605 12.5 ( 1 6 3) 24.458 0.2687 3.3772 49.580 1.8371 6.0 ( 1 0 6) 24.790 0.2722 3.4201 49.930 1.8251 1.5 ( 1 4 5) 24.965 0.2740 3.4427 50.043 1.8212 3.4 ( 1 1 6) 25.021 0.2745 3.4500 50.158 1.8173 1.8 ( 0 6 4) 25.079 0.2751 3.4574 50.676 1.7999 0.9 ( 2 3 4) 25.338 0.2778 3.4908 51.415 1.7758 0.2 ( 1 2 6) 25.707 0.2816 3.5382 51.708 1.7664 0.6 ( 1 7 2) 25.854 0.2831 3.5571 52.793 1.7326 16.4 ( 0 8 0) 26.397 0.2886 3.6264 52.793 1.7326 16.4 ( 2 6 0) 26.397 0.2886 3.6264 52.921 1.7287 10.1 ( 3 1 0) 26.461 0.2892 3.6346 53.328 1.7165 3.6 ( 1 6 4) 26.664 0.2913 3.6604 53.630 1.7076 37.5 ( 0 4 6) 26.815 0.2928 3.6797 53.630 1.7076 37.5 ( 1 3 6) 26.815 0.2928 3.6797 53.810 1.7023 20.0 ( 2 4 4) 26.905 0.2937 3.6911 54.770 1.6747 2.2 ( 1 7 3) 27.385 0.2986 3.7519 54.843 1.6726 2.5 ( 3 2 1) 27.421 0.2989 3.7565 54.843 1.6726 2.5 ( 3 0 2) 27.421 0.2989 3.7565 55.274 1.6606 2.9 ( 2 6 2) 27.637 0.3011 3.7837 55.274 1.6606 2.9 ( 3 1 2) 27.637 0.3011 3.7837 55.693 1.6491 0.5 ( 0 6 5) 27.846 0.3032 3.8101 56.232 1.6346 1.3 ( 0 2 7) 28.116 0.3059 3.8440 56.232 1.6346 1.3 ( 2 3 5) 28.116 0.3059 3.8440 56.393 1.6303 3.1 ( 3 3 0) 28.196 0.3067 3.8541 56.393 1.6303 3.1 ( 1 8 1) 28.196 0.3067 3.8541 56.624 1.6242 2.9 ( 1 4 6) 28.312 0.3078 3.8686 56.624 1.6242 2.9 ( 3 2 2) 28.312 0.3078 3.8686 56.980 1.6149 1.2 ( 3 3 1) 28.490 0.3096 3.8909 57.665 1.5973 0.6 ( 2 5 4) 28.832 0.3130 3.9336 57.932 1.5906 0.5 ( 1 1 7) 28.966 0.3144 3.9503 58.207 1.5837 4.0 ( 2 6 3) 29.103 0.3157 3.9674 58.207 1.5837 4.0 ( 3 1 3) 29.103 0.3157 3.9674 58.796 1.5692 3.1 ( 2 0 6) 29.398 0.3186 4.0040 58.796 1.5692 3.1 ( 1 7 4) 29.398 0.3186 4.0040 59.000 1.5643 1.9 ( 2 7 1) 29.500 0.3196 4.0166 59.209 1.5593 1.0 ( 2 1 6) 29.604 0.3207 4.0296 59.209 1.5593 1.0 ( 1 2 7) 29.604 0.3207 4.0296 59.513 1.5520 0.2 ( 3 2 3) 29.757 0.3222 4.0484 59.888 1.5432 0.3 ( 3 4 1) 29.944 0.3240 4.0715 60.437 1.5305 2.0 ( 1 5 6) 30.219 0.3267 4.1053 60.437 1.5305 2.0 ( 2 2 6) 30.219 0.3267 4.1053 60.701 1.5245 1.4 ( 2 7 2) 30.351 0.3280 4.1216 61.039 1.5168 1.7 ( 1 8 3) 30.520 0.3296 4.1423 61.216 1.5129 1.5 ( 1 3 7) 30.608 0.3305 4.1531 61.216 1.5129 1.5 ( 0 4 7) 30.608 0.3305 4.1531 61.574 1.5049 16.0 ( 3 3 3) 30.787 0.3322 4.1751 61.574 1.5049 16.0 ( 3 4 2) 30.787 0.3322 4.1751 61.828 1.4994 9.8 ( 3 0 4) 30.914 0.3335 4.1906 62.000 1.4956 6.8 ( 0 6 6) 31.000 0.3343 4.2011 62.113 1.4932 2.7 ( 2 6 4) 31.057 0.3349 4.2080 62.113 1.4932 2.7 ( 0 8 4) 31.057 0.3349 4.2080 62.753 1.4795 0.3 ( 2 5 5) 31.376 0.3380 4.2469 62.956 1.4752 2.1 ( 3 5 0) 31.478 0.3389 4.2593 63.119 1.4718 2.1 ( 0 0 8) 31.560 0.3397 4.2692 63.422 1.4655 2.1 ( 3 5 1) 31.711 0.3412 4.2875 63.422 1.4655 2.1 ( 3 2 4) 31.711 0.3412 4.2875 64.006 1.4535 0.2 ( 1 4 7) 32.003 0.3440 4.3228 64.472 1.4441 8.8 ( 2 8 0) 32.236 0.3462 4.3509 64.696 1.4397 5.4 ( 0 2 8) 32.348 0.3473 4.3644 64.894 1.4357 14.6 ( 1 8 4) 32.447 0.3483 4.3763 65.014 1.4334 9.1 ( 3 5 2) 32.507 0.3488 4.3835 65.014 1.4334 9.1 ( 2 8 1) 32.507 0.3488 4.3835 65.212 1.4295 17.1 ( 2 4 6) 32.606 0.3498 4.3954 65.384 1.4261 9.0 ( 3 3 4) 32.692 0.3506 4.4057 65.877 1.4167 5.3 ( 1 0 8) 32.939 0.3529 4.4352 66.383 1.4071 0.5 ( 2 1 7) 33.191 0.3553 4.4654 66.627 1.4025 0.3 ( 2 8 2) 33.314 0.3565 4.4799 67.003 1.3956 0.5 ( 0 8 5) 33.502 0.3583 4.5023 67.003 1.3956 0.5 ( 2 6 5) 33.502 0.3583 4.5023 67.114 1.3935 0.7 ( 3 1 5) 33.557 0.3588 4.5088 67.255 1.3910 0.5 ( 2 7 4) 33.627 0.3595 4.5172 67.537 1.3858 2.9 (0,10,0) 33.768 0.3608 4.5339 67.537 1.3858 2.9 ( 2 2 7) 33.768 0.3608 4.5339 67.715 1.3826 1.8 ( 3 6 1) 33.858 0.3616 4.5444 67.715 1.3826 1.8 ( 1 9 3) 33.858 0.3616 4.5444 67.813 1.3809 1.3 ( 3 5 3) 33.907 0.3621 4.5502 68.081 1.3761 1.7 ( 3 4 4) 34.041 0.3634 4.5660 68.081 1.3761 1.7 (0,10,1) 34.041 0.3634 4.5660 68.262 1.3729 0.9 ( 3 2 5) 34.131 0.3642 4.5767 68.674 1.3656 0.1 ( 2 5 6) 34.337 0.3661 4.6010 69.012 1.3598 0.1 ( 0 6 7) 34.506 0.3677 4.6208 69.360 1.3538 1.8 ( 3 6 2) 34.680 0.3693 4.6412 69.360 1.3538 1.8 ( 2 3 7) 34.680 0.3693 4.6412 69.629 1.3492 1.0 (0,10,2) 34.815 0.3706 4.6569 69.681 1.3483 0.8 ( 1 8 5) 34.841 0.3708 4.6600 70.154 1.3404 0.1 ( 3 3 5) 35.077 0.3730 4.6876 70.711 1.3312 1.6 (1,10,1) 35.355 0.3756 4.7199 71.476 1.3188 1.2 ( 2 9 1) 35.738 0.3791 4.7642 71.476 1.3188 1.2 ( 3 5 4) 35.738 0.3791 4.7642 71.655 1.3160 1.5 ( 1 6 7) 35.827 0.3799 4.7746 71.960 1.3111 1.4 ( 2 7 5) 35.980 0.3814 4.7922 71.960 1.3111 1.4 ( 3 6 3) 35.980 0.3814 4.7922 72.239 1.3068 3.9 ( 4 0 0) 36.120 0.3826 4.8083 72.239 1.3068 3.9 (1,10,2) 36.120 0.3826 4.8083 72.488 1.3029 2.8 ( 3 0 6) 36.244 0.3838 4.8225 72.670 1.3001 1.1 ( 3 7 1) 36.335 0.3846 4.8330 72.858 1.2972 3.9 ( 2 8 4) 36.429 0.3855 4.8438 72.858 1.2972 3.9 ( 3 1 6) 36.429 0.3855 4.8438 73.124 1.2931 2.3 ( 2 9 2) 36.562 0.3867 4.8590 73.124 1.2931 2.3 ( 4 1 1) 36.562 0.3867 4.8590 73.627 1.2855 0.5 ( 0 2 9) 36.813 0.3889 4.8877 73.836 1.2824 3.1 ( 2 0 8) 36.918 0.3899 4.8996 74.230 1.2766 1.1 ( 4 2 1) 37.115 0.3917 4.9220 74.230 1.2766 1.1 ( 4 0 2) 37.115 0.3917 4.9220 74.656 1.2703 1.6 ( 4 1 2) 37.328 0.3936 4.9461 74.820 1.2680 2.5 (1,10,3) 37.410 0.3943 4.9554 75.108 1.2638 1.2 ( 1 1 9) 37.554 0.3956 4.9717 75.304 1.2610 1.7 ( 1 8 6) 37.652 0.3965 4.9827 75.304 1.2610 1.7 ( 2 2 8) 37.652 0.3965 4.9827 75.537 1.2577 1.4 ( 2 9 3) 37.769 0.3976 4.9959 75.537 1.2577 1.4 ( 3 6 4) 37.769 0.3976 4.9959 75.799 1.2540 0.6 (0,10,4) 37.900 0.3987 5.0106 75.799 1.2540 0.6 ( 3 3 6) 37.900 0.3987 5.0106 76.061 1.2503 0.6 ( 3 5 5) 38.030 0.3999 5.0253 76.061 1.2503 0.6 ( 4 3 1) 38.030 0.3999 5.0253 76.204 1.2483 0.4 ( 1 2 9) 38.102 0.4005 5.0333 76.441 1.2450 0.3 ( 1 7 7) 38.221 0.4016 5.0466 76.739 1.2410 1.2 ( 3 7 3) 38.369 0.4029 5.0632 76.739 1.2410 1.2 ( 0 6 8) 38.369 0.4029 5.0632 77.126 1.2357 0.1 ( 4 1 3) 38.563 0.4046 5.0848 77.126 1.2357 0.1 ( 2 3 8) 38.563 0.4046 5.0848 77.470 1.2311 0.2 ( 2 8 5) 38.735 0.4062 5.1039 77.470 1.2311 0.2 ( 2 7 6) 38.735 0.4062 5.1039 77.960 1.2245 0.6 ( 1 3 9) 38.980 0.4083 5.1311 77.960 1.2245 0.6 (2,10,0) 38.980 0.4083 5.1311 78.158 1.2219 0.7 ( 3 8 1) 39.079 0.4092 5.1420 78.158 1.2219 0.7 ( 4 4 0) 39.079 0.4092 5.1420 78.350 1.2194 0.8 (1,11,1) 39.175 0.4100 5.1526 78.350 1.2194 0.8 (1,10,4) 39.175 0.4100 5.1526 78.600 1.2162 0.7 ( 4 4 1) 39.300 0.4111 5.1664 79.107 1.2096 0.1 ( 2 9 4) 39.553 0.4133 5.1943 79.261 1.2077 0.1 ( 1 6 8) 39.631 0.4140 5.2027 79.326 1.2069 0.1 ( 0 8 7) 39.663 0.4143 5.2063 79.429 1.2055 0.2 ( 3 1 7) 39.715 0.4148 5.2119 79.429 1.2055 0.2 ( 2 6 7) 39.715 0.4148 5.2119 79.657 1.2027 0.4 ( 2 4 8) 39.829 0.4157 5.2244 79.657 1.2027 0.4 ( 3 8 2) 39.829 0.4157 5.2244 |
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