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[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！

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1楼 2010-12-23 15:41:33

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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

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2楼2010-12-23 16:29:23

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Kevinly

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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

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3楼2010-12-23 16:43:49

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