24小时热门版块排行榜

>论坛更新日志 (4807)
>休闲灌水 (1231)
>导师招生 (939)
>招聘信息布告栏 (726)
>文献求助 (371)
>硕博家园 (293)
>虫友互识 (291)
>博后之家 (191)
>考博 (159)
>公派出国 (112)
>海外博后 (107)
>职场人生 (50)
>论文投稿 (46)
>考研 (41)
>教师之家 (36)
>论文道贺祈福 (27)

返回列表

yygoodboy

银虫 (正式写手)

应助: 0 (幼儿园)
金币: 2585
帖子: 537
在线: 213.7小时
虫号: 395947

[交流] 【求助】十万火急！求ICSD 72937的CIF文件！在线等

十万火急！求ICSD 72937的CIF文件！

回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:

CIF文件中没有氢键表达与数据如何解决？已经有5人回复
求助BiNbO4（正交相）的ICSD 信息及CIF内容，万分感谢。已经有9人回复
求助，双硫腙分光光度法，求指导啊！已经有5人回复
从ICSD中导出SiGe的cif文件，在material studio打开，怎么只有Si原子，没有Ge原子已经有16人回复
谁有ICSD或ICDD数据库，可以帮找一下Na3Bi 的cif吗已经有9人回复
从ICSD导入CIF文件进入MS后怎么会少了一种元素？已经有9人回复
求cif文件 ICSD CSD-nos. 421412 已经有3人回复
求cif文件 ICSD CSD-nos. 421412 已经有11人回复
请教从ICSD里下载cif文件时，有好几个同种化合物的cif，怎么选择选择哪个已经有3人回复
【求助】求助ICSD中的γ相Ca2SiO4的CIF文件已经有6人回复
【求助】求ICSD中的CaSO4晶体的CIF文件已经有4人回复
【求助】求NaMg3Al6[Si6O18](BO3)3(OH)4这个晶体的cif文件，在线等！十万火急已经有4人回复
【求助成功】急求ICSD数据库中的Al2（MoO4)3的cif文件已经有5人回复
【求助】procar文件如何提取dxy,dz2,dy等的LDOS 已经有6人回复
【请教】ICSD2008输出cif文件不能已经有10人回复

» 抢金币啦！回帖就可以得到:

查看全部散金贴

1楼 2010-12-23 15:41:33

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ultraq

至尊木虫 (著名写手)

应助: 30 (小学生)
金币: 14971.9
帖子: 2378
在线: 1050.9小时
虫号: 489270

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
帝夫(金币+10): 楼主繁忙，替楼主给10金币以作补偿 2011-04-02 20:07:18

*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

赞一下(1人)

回复此楼

2楼2010-12-23 16:29:23

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

Kevinly

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 297.8
帖子: 70
在线: 11.4小时
虫号: 1089074

★ ★ ★ ★ ★ ★ ★ ★ ★ ★
帝夫: 楼主繁忙，替楼主给10金币以作补偿 2011-04-02 20:07:25
帝夫(金币+10): 2011-04-02 20:07:40

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

赞一下(2人)

回复此楼

3楼2010-12-23 16:43:49

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖