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kaixinxixi新蟲 (正式寫手)
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[求助]
已經(jīng)知道PDF卡片號,如何獲取晶體原始的cif文件
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| 謝謝,萬分感謝 |
XRD測試 |
鐵桿木蟲 (職業(yè)作家)
鐵桿木蟲 (職業(yè)作家)
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*data for ICSD #9828 Coll Code 9828 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Calcium Barium Magnesium Manganese Silicate * Structured Ca13.5 Ba.3 Mg1.8 Mn.4 Si9 O32 Sum Ba0.3 Ca13.5 Mg1.8 Mn0.4 O32 Si9 ANX AB4C7X16 Min Name Bredigite D(calc) 3.48 Title The crystal strucutre of Bredigite and the genealogy of some alkaline earth orthosilicates Author(s) Moore, P.B.;Araki, T. Reference American Mineralogist (1976), 61, 74-87 Unit Cell 10.909(9) 18.34(1) 6.739(9) 90. 90. 90. Vol 1348.28 Z 2 Space Group P 2 n n SG Number 34 Cryst Sys orthorhombic Pearson oP112 Wyckoff c26 b2 a2 R Value .108 Red Cell P 6.739 10.909 18.34 90 90 90 1348.279 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Compound with mineral name: Bredigite The structure has been assigned a PDF number (calculated powder diffraction data): 01-071-1149 The structure has been assigned a PDF number (experimental powder diffraction data): 35-260 X-ray diffraction from single crystal Difference between the formula calculated from the PARM record and the FORM record tolerable. At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Ca 1 +2 2 a 0 0 0 0.707(6) 0 0 Ca 2 +2 2 a 0.5016(11) 0 0 1. 0 0 Ca 3 +2 4 c 0.2362(6) 0.2284(2) -.0003(4) 1. 0 0 Ca 4 +2 4 c 0.7728(6) 0.2272(7) 0.0056(4) 1. 0 0 Ca 5 +2 4 c 0.2564(7) 0.4103(2) 0.1540(4) 0.88(3) 0 0 Ca 6 +2 4 c 0.7556(7) 0.4119(2) 0.1614(4) 1. 0 0 Ca 7 +2 4 c 0.0081(8) 0.1722(1) 0.3310(2) 1. 0 0 Ca 8 +2 4 c 0.5061(7) 0.1654(1) 0.3008(19) 1. 0 0 Ba 1 +2 2 a 0 0 0 0.293(6) 0 0 Mg 1 +2 2 b -.0003(9) 0.5 0 0.64(1) 0 0 Mg 2 +2 2 b 0.5002(12) 0.5 0 0.93(1) 0 0 Mg 3 +2 4 c 0.2564(7) 0.4103(2) 0.1540(4) 0.12(3) 0 0 Mn 1 +2 2 b -.0003(9) 0.5 0 0.36(1) 0 0 Mn 2 +2 2 b 0.5002(12) 0.5 0 0.07(1) 0 0 Si 1 +4 4 c 0.7542(8) 0.0811(3) 0.2188(5) 1. 0 1.0(1) Si 2 +4 4 c 0.2594(8) 0.0798(2) 0.2199(5) 1. 0 0.7(1) Si 3 +4 4 c 0.0037(9) 0.1649(1) -.2341(3) 1. 0 0.8(1) Si 4 +4 4 c 0.0043(8) 0.3364(1) 0.2831(3) 1. 0 0.8(1) O 1 -2 4 c 0.6388(15) 0.0259(8) 0.2695(18) 1. 0 2.4(3) O 2 -2 4 c 0.8681(11) 0.0495(6) 0.3444(14) 1. 0 1.5(2) O 3 -2 4 c 0.7196(12) 0.1605(7) 0.3054(16) 1. 0 1.1(2) O 4 -2 4 c 0.7885(15) 0.0883(8) -.0081(19) 1. 0 2.1(3) O 5 -2 4 c 0.1285(13) 0.0609(7) 0.3311(16) 1. 0 2.2(2) O 6 -2 4 c 0.3626(11) 0.0241(6) 0.2900(14) 1. 0 0.9(2) O 7 -2 4 c 0.2923(13) 0.1592(8) 0.3233(18) 1. 0 1.7(2) O 8 -2 4 c 0.2294(13) 0.0913(7) -.0103(16) 1. 0 1.1(2) O 9 -2 4 c -.113(2) 0.1991(11) -.3463(26) 1. 0 4.6(4) O 10 -2 4 c 0.1249(11) 0.1985(6) -.3393(11) 1. 0 0.3(1) O 11 -2 4 c -.0042(17) 0.0796(4) -.2794(9) 1. 0 2.1(1) O 12 -2 4 c 0.0057(23) 0.1912(4) -.011(1) 1. 0 2.2(2) O 13 -2 4 c -.1219(11) 0.2900(6) 0.2500(11) 1. 0 0.6(1) O 14 -2 4 c 0.1198(14) 0.2850(7) 0.2699(15) 1. 0 2.0(2) O 15 -2 4 c 0.0127(14) 0.3969(3) 0.1015(8) 1. 0 1.3(1) O 16 -2 4 c -.0006(17) 0.3760(3) 0.4934(8) 1. 0 1.2(1) Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 Ca1 Ca2+ 0.00488(19) 0.00123(6) 0.00502(26) 0 0 0.00068(9) Ca2 Ca2+ 0.00537(29) 0.00064(7) 0.00518(36) 0 0 -.00031(15) Ca3 Ca2+ 0.00147(27) 0.00049(8) 0.00412(44) 0.00040(14) -.00030(26) -.00027(14) Ca4 Ca2+ 0.00181(30) 0.0010(1) 0.00527(47) 0.00010(15) -.00085(29) 0.00000(16) Ca5 Ca2+ 0.00272(31) 0.00107(11) 0.00650(59) -.00041(17) -.00021(42) 0.00093(17) Ca6 Ca2+ 0.00298(26) 0.00067(9) 0.00334(43) -.00073(14) -.00138(35) -.00074(14) Ca7 Ca2+ 0.00308(18) 0.00092(6) 0.00584(29) -.00052(19) 0.0002(5) -.00004(10) Ca8 Ca2+ 0.00213(17) 0.00162(6) 0.00553(28) -.00069(21) 0.0009(5) 0.00039(11) Ba1 Ba2+ 0.00488(19) 0.00123(6) 0.00502(26) 0 0 0.00068(9) Mg1 Mg2+ 0.00124(30) 0.00059(9) 0.00456(48) 0 0 0.00030(17) Mg2 Mg2+ 0.00075(36) 0.00036(11) 0.00228(59) 0 0 -.00007(20) Mg3 Mg2+ 0.00272(31) 0.00107(11) 0.00650(59) -.00041(7) -.00021(42) 0.00093(17) Mn1 Mn2+ 0.00124(30) 0.00059(9) 0.00456(48) 0 0 0.00030(17) Mn2 Mn2+ 0.00075(36) 0.00036(11) 0.00228(59) 0 0 -.00007(20) *end for ICSD #9828 |
新蟲 (正式寫手)
新蟲 (正式寫手)
鐵桿木蟲 (職業(yè)作家)
新蟲 (正式寫手)
鐵桿木蟲 (職業(yè)作家)
| NOTE: Solutions of calcium and magnesium nitrates and colloidal silica were mixed, dried and fired at 600 C for 24 hours, pelletized and fired at 1200 C for 21 hours. To replace 00-014-0012 and 00-035-0260. Optical data on synthetic Ca2 Si O4. The $GAL' phase of dicalcium silicate. See ICSD 9828 (PDF 01-071-1149). |
鐵桿木蟲 (職業(yè)作家)
新蟲 (正式寫手)
新蟲 (正式寫手)
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