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夢緣11木蟲 (正式寫手)
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[求助]
誰有PDF-97-009-7763的數(shù)據(jù),求pdf卡片數(shù)據(jù)! 已有3人參與
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| 我做XRD圖時突然發(fā)現(xiàn)jade里沒有找到LiMnPO4 pnma晶系的pdf卡片,但我精修用的就是pnma的cif,求個編號97-009-7763的pdf原始數(shù)據(jù),作圖用,謝謝!571061873@qq.com |
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木蟲 (正式寫手)
木蟲 (正式寫手)
木蟲 (著名寫手)
有木有蟲
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LiMnPO4結(jié)構(gòu)雖然和LiFePO4相似,都是正交晶系,但空間群未必就一定是pnma。要注意的是,你精修時為晶格點陣選定的坐標(biāo)方向決定了對應(yīng)空間群的簡化國際符號,但空間群的簡化國際符號可以不同但空間群No.是相同的。無論是LiFePO4(Triphylite)的pnma還是LiFePO4(Ferrisicklerite)的pbnm,其對稱性都是一致的,空間群No.均為62。其實做結(jié)構(gòu)精修本來就是一種無限逼近法嘗試,參數(shù)合適能匹配上就行,不必認(rèn)死理一定要是pnma。在開放數(shù)據(jù)庫COD里找到LiMnPO4的兩種結(jié)構(gòu)卡片空間群一為pbnm一為pmnb,但空間群No.也都是62,詳見下文,也許對你有幫助: 1. COD Entry # 96-101-1090 Phase classification Name Lithium manganese phosphate Mineral Name Lithiophilite Formula LiMnO4P I/Icor 1.600000 Sample Name 1011089 Quality C (calculated) References Publication Bibliography Bjoerling C O, Westgren A, "Minerals of the Varutrask pegmatite. IX. X-ray studies on triphylite, varulite, and their oxidation products", Geologiska Foereningens i Stockholm Foerhandlingar 60, 67-72 (1938) Origin of data Source of entry COD (Crystallography Open Database) Link to orig. entry 1011089 Crystal structure Crystallographic data Space group P b n m (62) Crystal system orthorhombic Cell parameters a= 4.7110 Å b= 10.3740 Å c= 6.0380 Å Z 4 Atom coordinates Element Oxid. x y z Bi Focc Li 1.0 0.000 0.000 0.000 1.000000 1.000000 Mn 2.0 -0.028 0.278 0.250 1.000000 1.000000 P 5.0 0.417 0.097 0.250 1.000000 1.000000 O -2.0 -0.250 0.056 0.250 1.000000 1.000000 O -2.0 0.250 0.444 0.250 1.000000 1.000000 O -2.0 0.194 0.167 0.028 1.000000 1.000000 Diffraction data Diffraction lines d [Å] Int. h k l Mult. 5.1870 227.7 0 2 0 2 4.2894 179.7 1 1 0 4 3.9345 85.3 0 2 1 4 3.7142 39.7 1 0 1 4 3.4969 779.8 1 1 1 8 3.4873 137.6 1 2 0 4 3.0198 42.8 1 2 1 8 3.0190 557.3 0 0 2 2 2.7876 97.9 1 3 0 4 2.6092 3.6 0 2 2 4 2.5935 9.5 0 4 0 2 2.5309 1000.0 1 3 1 8 2.4688 298.3 1 1 2 8 2.3830 197.2 0 4 1 4 2.3555 8.7 2 0 0 2 2.2970 17.2 2 1 0 4 2.2825 104.8 1 2 2 8 2.2720 196.8 1 4 0 4 2.1469 28.9 2 1 1 8 2.1447 142.6 2 2 0 4 2.1264 49.1 1 4 1 8 2.0481 142.1 1 3 2 8 2.0210 4.9 2 2 1 8 1.9673 47.4 0 4 2 4 1.9468 2.9 2 3 0 4 1.8988 1.2 1 5 0 4 1.8764 0.5 0 2 3 4 1.8571 94.7 2 0 2 4 1.8528 2.5 2 3 1 8 1.8508 2.5 1 0 3 4 1.8281 150.8 2 1 2 8 1.8221 73.6 1 1 3 8 1.8153 0.6 1 4 2 8 1.8113 59.1 1 5 1 8 1.7484 354.9 2 2 2 8 1.7437 41.4 2 4 0 4 1.7432 23.1 1 2 3 8 1.7290 14.5 0 6 0 2 1.6752 96.7 2 4 1 8 1.6622 86.2 0 6 1 4 1.6361 3.2 2 3 2 8 1.6318 211.8 1 3 3 8 1.6231 11.1 1 6 0 4 1.6073 24.7 1 5 2 8 1.5900 82.2 0 4 3 4 1.5675 0.5 1 6 1 8 1.5569 15.0 2 5 0 4 1.5526 3.7 3 1 0 4 1.5198 0.0 3 0 1 4 1.5138 15.5 2 1 3 8 1.5099 1.9 2 4 2 8 1.5095 143.4 0 0 4 2 1.5076 52.6 2 5 1 8 1.5065 4.6 1 4 3 8 1.5037 54.8 3 1 1 8 1.5030 27.9 3 2 0 4 1.5004 140.3 0 6 2 4 1.4676 0.8 2 2 3 8 1.4585 36.1 3 2 1 8 1.4494 8.2 0 2 4 4 1.4298 32.3 3 3 0 4 1.4296 12.0 1 6 2 8 1.4239 11.7 1 1 4 8 1.4137 58.5 1 7 0 4 1.3993 0.8 2 3 3 8 1.3938 17.7 2 6 0 4 1.3913 35.7 3 3 1 8 1.3853 6.2 1 2 4 8 1.3838 0.0 2 5 2 8 1.3812 26.9 1 5 3 8 1.3807 0.2 3 1 2 8 1.3765 1.1 1 7 1 8 1.3581 52.3 2 6 1 8 1.3455 79.6 3 2 2 8 1.3433 14.0 3 4 0 4 1.3274 18.3 1 3 4 8 1.3179 20.1 2 4 3 8 1.3115 32.7 0 6 3 4 1.3112 31.5 3 4 1 8 1.3046 2.6 0 4 4 4 1.2967 1.1 0 8 0 2 1.2922 0.1 3 3 2 8 1.2803 41.3 1 7 2 8 1.2709 7.5 2 0 4 4 1.2678 5.0 0 8 1 4 1.2655 2.7 2 6 2 8 1.2635 6.1 1 6 3 8 1.2615 7.6 2 1 4 8 1.2573 18.4 1 4 4 8 1.2544 14.0 2 7 0 4 1.2521 11.8 3 5 0 4 1.2503 1.1 1 8 0 4 1.2381 0.7 3 0 3 4 1.2344 31.0 2 2 4 8 1.2315 17.9 2 5 3 8 1.2294 39.2 3 1 3 8 1.2282 0.3 2 7 1 8 1.2273 3.8 3 4 2 8 1.2260 14.0 3 5 1 8 1.2243 0.0 1 8 1 8 1.2042 12.9 3 2 3 8 1.1929 1.3 2 3 4 8 1.1915 0.0 0 8 2 4 1.1816 0.3 1 5 4 8 1.1777 9.4 4 0 0 2 1.1761 4.1 0 2 5 4 1.1702 26.2 4 1 0 4 1.1698 3.0 1 0 5 4 1.1656 16.9 3 3 3 8 1.1624 4.1 3 6 0 4 1.1624 18.0 1 1 5 8 1.1584 3.5 2 7 2 8 1.1568 0.1 1 7 3 8 1.1566 9.7 3 5 2 8 1.1551 26.6 1 8 2 8 1.1489 3.4 4 1 1 8 1.1485 2.5 4 2 0 4 1.1459 26.0 2 6 3 8 1.1415 2.6 3 6 1 8 1.1413 11.4 2 4 4 8 1.1411 0.3 1 2 5 8 1.1371 8.7 0 6 4 4 1.1360 11.0 2 8 0 4 1.1283 7.4 4 2 1 8 1.1196 25.3 1 9 0 4 1.1173 20.5 3 4 3 8 1.1164 8.5 2 8 1 8 1.1149 0.0 4 3 0 4 1.1081 45.3 1 3 5 8 1.1054 3.6 1 6 4 8 1.1009 3.2 1 9 1 8 1.0972 6.5 4 0 2 4 1.0963 0.3 4 3 1 8 1.0947 6.4 0 4 5 4 1.0911 7.8 4 1 2 8 1.0901 0.5 0 8 3 4 1.0848 6.0 3 6 2 8 1.0838 4.7 2 5 4 8 1.0823 0.9 3 1 4 8 1.0778 5.8 3 7 0 4 1.0735 6.6 4 2 2 8 1.0724 10.0 4 4 0 4 1.0689 1.5 2 1 5 8 1.0663 5.9 1 4 5 8 1.0651 16.6 3 2 4 8 1.0646 0.6 2 7 3 8 1.0632 3.0 2 8 2 8 1.0632 3.3 3 5 3 8 1.0620 0.3 1 8 3 8 1.0610 2.6 3 7 1 8 1.0558 1.7 4 4 1 8 1.0523 1.4 2 2 5 8 1.0498 35.4 1 9 2 8 1.0458 0.0 4 3 2 8 1.0381 13.3 3 3 4 8 1.0374 0.3 0 10 0 2 1.0353 1.4 2 9 0 4 1.0318 33.1 1 7 4 8 1.0262 1.2 2 3 5 8 1.0242 0.1 4 5 0 4 1.0240 8.7 2 6 4 8 1.0224 12.7 0 10 1 4 1.0205 0.1 2 9 1 8 1.0190 4.5 1 5 5 8 1.0151 14.9 3 7 2 8 1.0131 0.1 1 10 0 4 1.0117 0.9 4 1 3 8 1.0105 12.8 4 4 2 8 1.0098 17.9 4 5 1 8 1.0066 0.6 3 6 3 8 1.0063 13.7 0 0 6 2 Experimental Physical Properties Meas. density 3.50000 g/cm3 Calc. density 3.53000 g/cm3 Remarks Remarks Comments - from Varutrask, Sweden - Diffraction pattern calculated by Match!. - I/Icor calculated by Match!. 2. Entry # 96-901-1038 Phase classification Name Mineral Name Lithiophilite Formula LiMnO4P I/Icor 1.530000 Sample Name 9011037 Quality C (calculated) References Publication Bibliography Geller S., Durand J. L., "Refinement of the structure of LiMnPO4 Locality: synthetic", Acta Crystallographica 13, 325-331 (1960) Origin of data Source of entry COD (Crystallography Open Database) Link to orig. entry 9011037 Crystal structure Crystallographic data Space group P m n b (62) Crystal system orthorhombic Cell parameters a= 6.1000 Å b= 10.4600 Å c= 4.7440 Å Atom coordinates Element Oxid. x y z Bi Focc Li 0.000 0.000 0.000 1.000000 1.000000 Mn 0.250 0.282 -0.028 0.220000 1.000000 P 0.250 0.092 0.408 0.040000 1.000000 O 0.250 0.097 -0.266 0.510000 1.000000 O 0.250 0.456 0.207 0.497000 1.000000 O 0.049 0.161 0.278 0.469000 1.000000 Diffraction data Diffraction lines d [Å] Int. h k l Mult. 5.2300 254.9 0 2 0 2 4.3204 610.8 0 1 1 4 3.9705 211.8 1 2 0 4 3.7448 92.6 1 0 1 4 3.5257 744.9 1 1 1 8 3.5138 165.2 0 2 1 4 3.0500 676.6 2 0 0 2 3.0448 131.3 1 2 1 8 2.8095 261.1 0 3 1 4 2.6347 18.0 2 2 0 4 2.6150 0.3 0 4 0 2 2.5518 1000.0 1 3 1 8 2.4917 314.4 2 1 1 8 2.4035 222.3 1 4 0 4 2.3720 4.0 0 0 2 2 2.3133 120.0 0 1 2 4 2.3033 110.6 2 2 1 8 2.2901 141.3 0 4 1 4 2.1630 85.5 1 1 2 8 2.1602 111.3 0 2 2 4 2.1440 3.5 1 4 1 8 2.0664 59.2 2 3 1 8 2.0363 59.3 1 2 2 8 1.9852 27.2 2 4 0 4 1.9612 0.7 0 3 2 4 1.9141 12.6 0 5 1 4 1.8951 3.3 3 2 0 4 1.8724 117.0 2 0 2 4 1.8689 11.0 3 0 1 4 1.8671 6.1 1 3 2 8 1.8431 39.8 2 1 2 8 1.8398 137.2 3 1 1 8 1.8313 0.2 2 4 1 8 1.8263 58.8 1 5 1 8 1.7628 334.6 2 2 2 8 1.7599 65.2 3 2 1 8 1.7569 93.0 0 4 2 4 1.7433 13.5 0 6 0 2 1.6883 159.2 1 4 2 8 1.6762 186.3 1 6 0 4 1.6496 0.4 2 3 2 8 1.6472 231.9 3 3 1 8 1.6363 2.0 0 6 1 4 1.6213 25.9 2 5 1 8 1.6052 129.5 3 4 0 4 1.5805 1.7 1 6 1 8 1.5690 0.0 0 5 2 4 1.5636 7.9 0 1 3 4 1.5307 0.0 1 0 3 4 1.5272 15.5 3 1 2 8 1.5250 148.5 4 0 0 2 1.5224 8.0 2 4 2 8 1.5205 4.1 3 4 1 8 1.5195 54.6 1 5 2 8 1.5146 99.8 1 1 3 8 1.5137 21.9 0 2 3 4 1.5135 140.9 2 6 0 4 1.4806 0.3 3 2 2 8 1.4691 45.5 1 2 3 8 1.4640 7.3 4 2 0 4 1.4419 0.1 2 6 1 8 1.4401 7.9 0 3 3 4 1.4380 32.5 4 1 1 8 1.4253 76.0 0 7 1 4 1.4116 9.0 3 3 2 8 1.4047 19.4 0 6 2 4 1.4016 36.5 1 3 3 8 1.3989 2.0 4 2 1 8 1.3952 8.0 2 5 2 8 1.3937 13.8 3 5 1 8 1.3914 0.3 2 1 3 8 1.3879 5.8 1 7 1 8 1.3689 28.1 1 6 2 8 1.3559 121.0 2 2 3 8 1.3532 15.2 0 4 3 4 1.3403 34.9 4 3 1 8 1.3294 24.2 3 4 2 8 1.3235 62.2 3 6 0 4 1.3210 53.2 1 4 3 8 1.3174 1.6 4 4 0 4 1.3075 0.5 0 8 0 2 1.3023 26.7 2 3 3 8 1.2912 93.9 2 7 1 8 1.2828 14.8 4 0 2 4 1.2785 0.6 1 8 0 4 1.2759 0.8 2 6 2 8 1.2748 9.5 3 6 1 8 1.2732 21.7 4 1 2 8 1.2693 6.3 4 4 1 8 1.2643 5.5 0 7 2 4 1.2615 13.0 0 5 3 4 1.2605 0.0 0 8 1 4 1.2483 5.2 3 0 3 4 1.2458 38.2 4 2 2 8 1.2422 32.4 3 5 2 8 1.2395 28.0 3 1 3 8 1.2380 0.0 1 7 2 8 1.2369 0.5 2 4 3 8 1.2353 3.9 1 5 3 8 1.2344 2.2 1 8 1 8 1.2142 12.5 3 2 3 8 1.2039 0.9 4 3 2 8 1.2017 0.6 2 8 0 4 1.1927 2.7 4 5 1 8 1.1881 9.1 5 2 0 4 1.1860 12.3 0 0 4 2 1.1816 7.1 5 0 1 4 1.1784 11.8 0 1 4 4 1.1752 19.7 3 3 3 8 1.1741 16.2 5 1 1 8 1.1713 3.3 0 6 3 4 1.1679 17.5 2 7 2 8 1.1671 5.0 3 7 1 8 1.1657 40.6 2 5 3 8 1.1649 26.0 2 8 1 8 1.1571 0.4 1 1 4 8 1.1566 11.7 0 2 4 4 1.1558 21.7 3 6 2 8 1.1525 1.8 5 2 1 8 1.1517 20.7 4 4 2 8 1.1503 16.9 1 6 3 8 1.1478 16.7 4 6 0 4 1.1451 0.9 0 8 2 4 1.1364 7.9 1 2 4 8 1.1288 19.4 0 9 1 4 1.1265 49.6 3 4 3 8 1.1254 30.7 1 8 2 8 1.1228 0.2 0 3 4 4 1.1190 61.4 5 3 1 8 1.1156 0.2 4 6 1 8 1.1100 2.7 1 9 1 8 1.1056 10.7 5 4 0 4 1.1054 1.4 2 0 4 4 1.1043 1.7 1 3 4 8 1.0998 1.8 3 8 0 4 1.0993 46.5 2 1 4 8 1.0936 1.0 4 5 2 8 1.0934 2.1 2 6 3 8 1.0917 1.7 4 1 3 8 1.0861 14.3 0 7 3 4 1.0815 15.3 2 2 4 8 1.0801 5.9 0 4 4 4 1.0791 9.9 5 1 2 8 1.0767 4.2 5 4 1 8 1.0743 26.6 4 2 3 8 1.0737 0.4 3 7 2 8 1.0720 0.5 2 8 2 8 1.0719 8.2 3 5 3 8 1.0713 0.3 3 8 1 8 1.0693 4.6 1 7 3 8 1.0636 1.1 1 4 4 8 1.0623 10.2 5 2 2 8 1.0587 53.5 2 9 1 8 1.0537 0.8 2 3 4 8 1.0470 9.5 4 3 3 8 1.0460 4.1 0 10 0 2 1.0437 4.8 0 9 2 4 1.0413 56.0 4 7 1 8 1.0359 0.0 5 3 2 8 1.0332 5.6 4 6 2 8 1.0317 11.6 0 5 4 4 1.0310 28.2 1 10 0 4 1.0288 7.9 5 5 1 8 1.0287 1.2 1 9 2 8 1.0232 7.4 2 7 3 8 1.0215 1.2 0 10 1 4 1.0196 2.1 3 1 4 8 1.0181 18.1 2 4 4 8 1.0173 36.5 1 5 4 8 1.0167 30.0 6 0 0 2 1.0149 2.4 3 6 3 8 1.0122 5.4 4 4 3 8 1.0077 33.0 0 8 3 4 1.0074 1.5 1 10 1 8 Experimental Physical Properties Calc. density 3.44200 g/cm3 Remarks Remarks Comments - Diffraction pattern calculated by Match!. - I/Icor calculated by Match!. |
木蟲 (著名寫手)
有木有蟲
木蟲 (正式寫手)
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