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【求助】求NaMg3Al6[Si6O18](BO3)3(OH)4这个晶体的cif文件，在线等！十万火急
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| 求NaMg3Al6[Si6O18](BO3)3(OH)4这个晶体的cif文件，在线等！十万火急 |
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3楼2010-12-23 15:37:51
2楼2010-12-23 15:36:06
72937跟你的分子不一样
yygoodboy(金币+15):不好意思，刚才考试急等着要。现在考试结束了。还是很感谢你！ 2010-12-23 16:31:15
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*data for ICSD #72937 Coll Code 72937 Rec Date 1994/06/30 Mod Date 1998/06/26 Chem Name Sodium Calcium Magnesium Iron Iron(III) Titanium Aluminium Borate Hexasilicate Oxide Hydroxide * Structured (Na.814 Ca.009 K.014) (Ti.030 Cr.006 Fe.560 Fe.051 Mn.003 Mg1.349 Al1.001) (Al5.076 Mg.924) (B O3)3 (Si6 O18) (O.549 (O H)3.451) Sum H3.451 Al6.077 B3 Ca0.009 Cr0.006 Fe0.611 K0.014 Mg2.273 Mn0.003 Na0.814 O31 Si6 Ti0.03 ANX AB3C3D6X31 Min Name Dravite D(calc) 3.06 Title Reassignment of cation site occupancies in tourmaline: Al-Mg disorder in the crystal structure of dravite Author(s) Hawthorne, F.C.;MacDonald, D.J.;Burns, P.C. Reference American Mineralogist (1993), 78, 265-270 Unit Cell 15.947(2) 15.947(2) 7.214(1) 90. 90. 120. Vol 1588.79 Z 3 Space Group R 3 m H SG Number 160 Cryst Sys trigonal/rhombohedral Pearson hR53 Wyckoff c5 b6 a2 R Value .02 Red Cell RH 7.214 9.515 9.515 113.841 104.637 104.637 529.595 Trans Red 0.000 0.000 -1.000 / -0.333 0.333 0.333 / 0.667 0.333 0.333 Comments Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) Compound with mineral name: Dravite The structure has been assigned a PDF number (calculated powder diffraction data): 01-081-1535 The structure has been assigned a PDF number (experimental powder diffraction data): 44-1457 Structure type : Tourmaline X-ray diffraction from single crystal Position of 10 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H Na 1 +1 3 a 0 0 0.1592 0.814 0 K 1 +1 3 a 0 0 0.1592 0.014 0 Ca 1 +2 3 a 0 0 0.1592 0.009 0 Ti 1 +4 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.01 0 Cr 1 +3 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.002 0 Fe 1 +3 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.187 0 Fe 2 +2 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.017 0 Mn 1 +2 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.001 0 Mg 1 +2 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.4497 0 Al 1 +3 9 b 0.93867(3) 0.06133(3) 0.5643(4) 0.3337 0 Al 2 +3 18 c 0.73849(4) 0.70217(4) 0.5386(4) 0.846 0 Mg 2 +2 18 c 0.73849(4) 0.70217(4) 0.5386(4) 0.154 0 Si 1 +4 18 c 0.81018(3) 0.80835(3) 0.9280(4) 1. 0 B 1 +3 9 b 0.11000(9) 0.89000(9) 0.3819(5) 1. 0 O 1 -2 3 a 0 0 0.6989(5) 1. H1 O 2 -2 9 b 0.06109(7) 0.93891(7) 0.4156(4) 1. 0 O 3 -2 9 b 0.86947(8) 0.13053(8) 0.4381(5) 1. H1 O 4 -2 9 b 0.09399(8) 0.90601(8) 0.9989(5) 1. 0 O 5 -2 9 b 0.90733(8) 0.09267(8) 0.0212(4) 1. 0 O 6 -2 18 c 0.81568(9) 0.80578(9) 0.7059(4) 1. 0 O 7 -2 18 c 0.71512(9) 0.71494(9) 0.0059(4) 1. 0 O 8 -2 18 c 0.73016(9) 0.79077(9) 0.3674(4) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Na1 Na1+ 0.0227(9) 0.0227(9) 0.0177(9) 0.0114(5) 0 0 K1 K1+ 0.0227(9) 0.0227(9) 0.0177(9) 0.0114(5) 0 0 Ca1 Ca2+ 0.0227(9) 0.0227(9) 0.0177(9) 0.0114(5) 0 0 Ti1 Ti4+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Cr1 Cr3+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Fe1 Fe3+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Fe2 Fe2+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Mn1 Mn2+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Mg1 Mg2+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Al1 Al3+ 0.0090(3) 0.0090(3) 0.0137(4) 0.0030(3) 0.0017(1) -.0017(1) Al2 Al3+ 0.0073(3) 0.0069(3) 0.0069(3) 0.0035(2) -.0010(2) -.0002(2) Mg2 Mg2+ 0.0073(3) 0.0069(3) 0.0069(3) 0.0035(2) -.0010(2) -.0002(2) Si1 Si4+ 0.0056(2) 0.0054(3) 0.0069(2) 0.0025(2) 0.0006(2) 0.0004(2) B1 B3+ 0.0086(8) 0.0086(8) 0.0082(9) 0.0045(9) 0.0004(4) -.0004(4) O1 O2- 0.0128(8) 0.0128(8) 0.0118(9) 0.0064(4) 0 0 O2 O2- 0.0138(7) 0.0138(7) 0.0122(9) 0.0091(7) 0.0005(3) -.0005(3) O3 O2- 0.0139(6) 0.0139(6) 0.0071(8) 0.0017(8) -.0001(3) 0.0001(3) O4 O2- 0.0101(6) 0.0101(6) 0.0115(8) 0.0019(7) -.0010(4) 0.0010(4) O5 O2- 0.0097(6) 0.0097(6) 0.0106(8) 0.0017(7) -.0011(3) 0.0011(3) O6 O2- 0.0119(6) 0.0110(6) 0.0074(6) 0.0063(5) 0.0012(4) 0.0008(4) O7 O2- 0.0076(6) 0.0086(6) 0.0112(6) 0.0022(5) 0.0027(5) 0.0021(5) O8 O2- 0.0098(6) 0.0062(6) 0.0159(6) 0.0038(5) -.0034(4) -.0017(5) *end for ICSD #72937 [ Last edited by 腾龙云飞 on 2010-12-23 at 16:04 ] |
4楼2010-12-23 15:57:58
27643和31680倒是和你分子接近，自己看看吧，我不懂
yygoodboy(金币+20):不好意思，刚才考试急等着要。现在考试结束了。还是很感谢你！ 2010-12-23 16:31:06
5楼2010-12-23 16:12:18