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lll79334531

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[交流] 10个金币，求助晶格常数和原子坐标

有哪位可以帮忙计算或是查下：
CdSe和CdS的原子坐标
Cu，Ba，Ｎd的晶格常数

非常感谢，非常感谢　

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1楼 2009-04-09 18:19:34

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lindlar0078

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15

*data for ICSD #415786
Coll Code 415786
Rec  Date 2006/10/01
Chem Name Cadmium Selenide
Structured  Cd Se
Sum       Cd1 Se1
ANX       AX
D(calc)    5.67
Title    The high-pressure behaviuor of Cd Se up to 3 GPa and the orientation
         relations between its wurtzite- and Na Cl-type modifications
Author(s) Sowa, H.
Reference Solid State Sciences
         (2005), 7, 1384-1489
Unit Cell 4.2982(3) 4.2982(3) 7.0084(2) 90.00 90.00 120.00
Vol       112.13
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
R Value    .0213
Red Cell P  4.298 4.298 7.008 90 90 119.999 112.13
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Pressure in MPa: 0.1
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 2 b 0.3333    0.6667    0.0000       1       0
Se 1  -2 2 b 0.3333    0.6667    0.37586(11) 1       0
Lbl  Type    U11       U22       U33       U12       U13       U23
Cd1  Cd2+  0.0206(5) 0.0206(5) 0.0209(3) 0.0103(2) 0.000    0.000
Se1  Se2-  0.0152(6) 0.0152(6) 0.0172(4) 0.0076(3) 0.000    0.000
*end for ICSD #415786

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2楼2009-04-09 19:09:06

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15

*data for ICSD #41528
Coll Code 41528
Rec  Date 1999/11/30
Mod  Date 2006/10/01
Chem Name Cadmium Selenide
Structured  Cd Se
Sum       Cd1 Se1
ANX       AX
D(calc)    5.66
Title    Optical-phonon behavior in Zn1-x Mnx Se: zinc-blende and wurtzite
         structures
Author(s) Lao, P.D.;Guo, Y.;Siu, G.G.;Shen, S.C.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (1993), 48, 11701-11704
         Phase Transition
         (1992), 38, 127-220
         Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy
         (1989), 25(10), 1386-1389
Unit Cell 6.077 6.077 6.077 90. 90. 90.
Vol       224.42
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF8
Wyckoff    c a
Red Cell F  4.297 4.297 4.297 60 60 60 56.106
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Stable up to 368 K, above 368 K P63mc (2nd ref.,
         Tomaszewski), cf. 41825
         Cell from 2nd ref. (Kulakov et al.): 6.00
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-088-2346
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 19-191
         Structure type : ZnS(cF8)
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 4 a 0          0          0             1.       0
Se 1  -2 4 c 0.25       0.25       0.25          1.       0
*end for ICSD #41528

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3楼2009-04-09 19:09:36

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lindlar0078

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:15

*data for ICSD #52833
Coll Code 52833
Rec  Date 2003/04/01
Chem Name Cadmium Selenide - Hp
Structured  Cd Se
Sum       Cd1 Se1
ANX       AX
D(calc)    7.47
Title    Structure of the high-pressure phase of Cd S, Cd Se and In Sb
Author(s) Rooymans, C.J.M.
Reference Physics Letters
         (1963), 4, 186-187
         Science
         (1963), 142, 672-673
Unit Cell 5.54(2) 5.54 5.54 90. 90. 90.
Vol       170.03
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF8
Wyckoff    b a
Red Cell F  3.917 3.917 3.917 60 60 60 42.508
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Cell from 2nd reference: 5.49 at 3.2 GPa, stable above 3.2
         GPa
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-071-4157
         Pressure in MPa: 3000
         Structure type : NaCl
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 4 a 0          0          0             1.       0
Se 1  -2 4 b 0.5       0.5       0.5          1.       0
*end for ICSD #52833

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4楼2009-04-09 19:10:04

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:16

*data for ICSD #81925
Coll Code 81925
Rec  Date 1999/11/30
Mod  Date 2003/04/01
Chem Name Cadmium Sulfide
Structured  Cd S
Sum       Cd1 S1
ANX       AX
Min Name Hawleyite
D(calc)    4.84
Title    Similarity of structure properties of Hg1-x Mnx S and Cd1-x Mnx S
         (structure properties of Hg Mn S and Cd Mn S)
Author(s) Rodic, D.;Spasojevic, V.;Bajorek, A.;Oennerud, P.
Reference Journal of Magnetism and Magnetic Materials
         (1996), 152, 159-164
         Phase Transition
         (1992), 38, 127-220
Unit Cell 5.8304(9) 5.8304(9) 5.8304(9) 90. 90. 90.
Vol       198.2
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF8
Wyckoff    c a
R Value    .09
Red Cell F  4.122 4.122 4.122 60 60 60 49.549
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Stable up to 800 K, above 800 K P63mc (2nd ref.,
         Tomaszewski), c.p. 60629
         Compound with mineral name: Hawleyite
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-0440
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 10-454
         Rietveld profile refinement applied
         Structure type : ZnS(cF8)
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Cd 1  +2 4 a 0          0          0             1.       0       2.6(2)
S 1  -2 4 c 0.25       0.25       0.25          1.       0       2.6(2)
*end for ICSD #81925

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5楼2009-04-09 19:10:42

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lindlar0078

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:16

*data for ICSD #154188
Coll Code 154188
Rec  Date 2007/04/01
Chem Name Cadmium Sulfide
Structured  Cd S
Sum       Cd1 S1
ANX       AX
D(calc)    4.99
Title    On the mechanism of the pressure-induced wurtzite- to (Na Cl)-type
         phase transition in Cd S : an X-ray diffraction study
Author(s) Sowa, H.
Reference Solid State Sciences
         (2005), 7, 73-78
Unit Cell 4.0907(4) 4.0907(4) 6.6411(4) 90. 90. 120.
Vol       96.24
Z          2
Space Group P 63 m c
SG Number 186
Cryst Sys hexagonal
Pearson    hP4
Wyckoff    b2
R Value    .0175
Red Cell P  4.090 4.090 6.641 90 90 120 96.242
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments Lattice constants at 2280 MPa: 4.0893(3),6.6407(4); at 2580
         MPa: 4.0838(9), 6.6314(10)
         There is a transition to a NaCl-type structure at around
         2500 MPa
         Pressure in MPa: 2290
         Structure type : ZnS(2H)
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Cd 1  +2 2 b 0.3333    0.6667    0.          1.       0
S 1  -2 2 b 0.3333    0.6667    0.3770(2)    1.       0
Lbl  Type    U11       U22       U33       U12       U13       U23
Cd1  Cd2+  0.0184(2) 0.0184(2) 0.0190(2) 0.0092(1) 0.0000    0.0000
S1 S2- 0.0150(6) 0.0150(6) 0.0143(6) 0.0075(3) 0.0000    0.0000
*end for ICSD #154188

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6楼2009-04-09 19:11:03

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★ ★ ★ ★
lll79334531(金币+4,VIP+0):非常感谢您的帮助 4-9 19:17

*data for ICSD #53247
Coll Code 53247
Rec  Date 2002/04/01
Mod  Date 2006/04/01
Chem Name Copper
Structured  Cu
Sum       Cu1
ANX       N
Min Name Copper
D(calc)    8.95
Title    High-temperature expansion of six metallic elements measured by
         dilatation method and X-ray diffraction
Author(s) Suh, I.-K.;Ohta, H.;Waseda, Y.
Reference Journal of Materials Science
         (1988), 23, 757-760
         Annales Academiae Scientiarum Fennicae, Series A6: Physica
         (1967), 223, 1-10
Unit Cell 3.613 3.613 3.613 90. 90. 90.
Vol       47.16
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF4
Wyckoff    a
Red Cell F  2.554 2.554 2.554 60 60 60 11.791
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Cell at 777 K: 3.644, at 1076 K: 3.667, at 1343 K: 3.692,
         m.p. 1356.6 K
         Cell from 2nd reference: 3.61443 at 296 K, 3.6247 at 449 K,
         3.6321 at 550 K, 3.6357 at 607 K, 3.6483 at 779 K
         Compound with mineral name: Copper
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-070-3039
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 4-836
         Temperature in Kelvin: 293
         Structure type : Cu
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Cu 1  +0 4 a 0          0          0             1.       0
*end for ICSD #53247

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7楼2009-04-09 19:11:48

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lindlar0078

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lll79334531(金币+1,VIP+0):非常感谢您的帮助 4-9 19:14

*data for ICSD #96587
Coll Code 96587
Rec  Date 2004/04/01
Chem Name Barium
Structured  Ba
Sum       Ba1
ANX       N
D(calc)    3.56
Title    Synthesis and structural characterization of Ba14 Pd3 Ir8 O33
Author(s) Burley, J.C.; Battle, P.D.; Jordan, N.A.; Sloan, J.; Weill, F.
Reference Journal of Solid State Chemistry
         (2003), 174, 96-103
Unit Cell 10.1409(3) 10.1409(3) 4.3163(3) 90 90 120
Vol       384.41
Z          6
Space Group P -3 c 1
SG Number 165
Cryst Sys trigonal/rhombohedral
Pearson    hP6
Wyckoff    f2
R Value    .1305
Red Cell P  4.316 10.140 10.140 120 90 90 384.41
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Total SOF on at least one site differs from unity (SOF <
         0.997 resp. SOF > 1.003)
         Modulated structure first part structure: collection no.
         96586
         Neutron diffraction (powder)
         Rietveld profile refinement applied
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H       ITF(U)
Ba 1  +0 6 f 0.330(2) 0.       0.250       0.5       0       0.005(6)
Ba 2  +0 6 f 0.350(1) 0.       0.250       0.5       0       0.003(4)
*end for ICSD #96587

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8楼2009-04-09 19:12:26

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洛阳学子(金币+5,VIP+0):回复认真,在这里一次给你奖励了吧 4-9 19:42

*data for ICSD #170906
Coll Code 170906
Rec  Date 2006/04/01
Chem Name Niobium
Structured  Nb
Sum       Nb1
ANX       N
D(calc)    8.37
Title    Hydrogen cycling of niobium and vanadium catalyzed nanostructured
         magnesium
Author(s) Schimmel,  H.G.;Huot, J.;Chapon, L.C.;Tichelaar, F.D.;Mulder, F.M.
Reference Journal of the American Chemical Society
         (2005), 127(41), 14348-14354
Unit Cell 3.3279 3.3279 3.3279 90. 90. 90.
Vol       36.86
Z          2
Space Group I m -3 m
SG Number 229
Cryst Sys cubic
Pearson    cI2
Wyckoff    a
Red Cell I  2.882 2.882 2.882 109.471 109.471 109.471 18.428
Trans Red 0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Comments Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-3816
         Rietveld profile refinement applied
         Structure type : W
         No R value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Nb 1  +0 2 a 0.0       0.0       0.0          1.0       0
*end for ICSD #170906

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9楼2009-04-09 19:23:27

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引用回帖:

Originally posted by lindlar0078 at 2009-4-9 19:11:
*data for ICSD #53247
Coll Code 53247
Rec  Date 2002/04/01
Mod  Date 2006/04/01
Chem Name Copper
Structured  Cu
Sum       Cu1
ANX       N
Min Name Copper
D(calc)    8.95
...

您好，我想知道Cu，Ba，Ｎd的a,b,c,分别是多少，α， β，γ分别是多少，麻烦您告知，谢谢

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10楼2009-04-09 19:30:47

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