| 5 | 1/1 | 返回列表 |
| 查看: 1031 | 回復(fù): 3 | |||
| 當(dāng)前只顯示滿足指定條件的回帖,點(diǎn)擊這里查看本話題的所有回帖 | |||
[交流]
【求助】十萬火急!求ICSD 72937的CIF文件!在線等
|
|||
| 十萬火急!求ICSD 72937的CIF文件! |
» 搶金幣啦!回帖就可以得到:
+1/279
+1/182
+2/148
+1/85
+1/82
+1/81
+1/76
+1/55
+1/11
+1/11
+1/10
+1/9
+1/9
+1/8
+1/7
+1/6
+1/4
+2/2
+1/1
+1/1
|
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 |
|
*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 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 284求調(diào)劑 +10 | 小熊~~ 2026-03-31 | 10/500 |
|
|---|---|---|---|---|
|
[考研] 294分080500材料科學(xué)與工程求調(diào)劑 +12 | 柳溪邊 2026-03-26 | 13/650 |
|
|
[考研] 一志愿西安交大材料學(xué)碩(英一數(shù)二)347,求調(diào)劑到高分子/材料相關(guān)專業(yè) +5 | zju51 2026-03-31 | 7/350 |
|
|
[考研] 289求調(diào)劑 +7 | BrightLL 2026-03-29 | 7/350 |
|
|
[考研] 材料工程085601數(shù)二英一335求調(diào)劑 +5 | 雙馬尾痞老板2 2026-03-31 | 5/250 |
|
|
[考研] 合肥區(qū)域性重點(diǎn)一本招收調(diào)劑 +4 | 6266jl 2026-03-30 | 8/400 |
|
|
[考研] 學(xué)碩274求調(diào)劑 +17 | Li李魚 2026-03-26 | 17/850 |
|
|
[考研] 0703化學(xué) +20 | 妮妮ninicgb 2026-03-27 | 20/1000 |
|
|
[考研] 266分,求材料相關(guān)專業(yè)調(diào)劑 +10 | 哇呼哼呼哼 2026-03-30 | 12/600 |
|
|
[有機(jī)交流]
10+3
|
kaobao456 2026-03-29 | 4/200 |
|
|
[考研] 085600 286分 材料求調(diào)劑 +11 | 麻辣魷魚 2026-03-27 | 12/600 |
|
|
[考研] 322求調(diào)劑 +10 | 宋明欣 2026-03-27 | 10/500 |
|
|
[考研] 303求調(diào)劑 +7 | DLkz1314. 2026-03-30 | 7/350 |
|
|
[考研] 085602 化學(xué)工程專碩 340分求調(diào)劑 +4 | qianbai11 2026-03-29 | 4/200 |
|
|
[考研] 348求調(diào)劑 +6 | 小懶蟲不懶了 2026-03-28 | 6/300 |
|
|
[考研] 壓國家一區(qū)線,求導(dǎo)師收留,有恩必謝! +7 | 迷人的哈哈 2026-03-28 | 7/350 |
|
|
[考研] 本科新能源科學(xué)與工程,一志愿華理能動(dòng)285求調(diào)劑 +3 | AZMK 2026-03-27 | 5/250 |
|
|
[考研] 298調(diào)劑 +3 | jiyingjie123 2026-03-27 | 3/150 |
|
|
[論文投稿] Journal of Mechanical Science and Technology +3 | Russ_ss 2026-03-25 | 5/250 |
|
|
[考研] 一志愿天津大學(xué)339材料與化工求調(diào)劑 +3 | 江往賣魚 2026-03-26 | 3/150 |
|