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皓月当空8838

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专业: 有机分子功能材料化学

[交流] 【求助】急求硫酸锂晶胞参数

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2楼2010-11-05 09:50:23

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皓月当空8838(金币+10): 2010-11-05 10:27:46

*data for ICSD #58
Coll Code 58
Rec  Date 1980/01/01
Mod  Date 2006/04/01
Chem Name Dilithium Sulfate(VI) - Beta
Structured  Li2 (S O4)
Sum       Li2 O4 S1
ANX       AB2X4
D(calc)    2.22
Title    Crystal structure of beta-Li2 S O4
Author(s) Nord, A.G.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1976), 32, 982-983
         Golden Book of Phase Transitions, Wroclaw
         (2002), 1, 1-123
Unit Cell 8.239(1) 4.954(1) 8.474(1) 90. 107.98(3) 90.
Vol       328.98
Z          4
Space Group P 1 21/a 1
SG Number 14
Cryst Sys monoclinic
Pearson    mP28
Wyckoff    e7
R Value    .039
Red Cell P  4.954 8.239 8.474 107.98 90 90 328.984
Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.000 0.000 -1.000
Comments Stable up to 848 K (2nd ref., Tomaszewski), above Fm3-m,
         m.p. 1133 K
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-070-0040
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 20-640
         X-ray diffraction from single crystal
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Li 1  +1 4 e 0.1986(3) 0.5693(4) 0.3806(3)    1.       0
Li 2  +1 4 e 0.4356(3) 0.5755(4) 0.1287(3)    1.       0
S 1  +6 4 e 0.3110(1) 0.0640(1) 0.2516(1)    1.       0
O 1  -2 4 e 0.4636(1) -.0644(2) 0.2299(1)    1.       0
O 2  -2 4 e 0.1636(1) 0.0058(2) 0.1053(1)    1.       0
O 3  -2 4 e 0.2747(1) -.0507(2) 0.3981(1)    1.       0
O 4  -2 4 e 0.3389(1) 0.3572(2) 0.2739(1)    1.       0
Lbl  Type    B11       B22       B33       B12       B13       B23
Li1  Li1+  0.0058    0.0117    0.0047    -.0007    0.0036    0.0003
Li2  Li1+  0.0058    0.0151    0.0049    -.0004    0.0045    -.0032
S1 S6+ 0.0031    0.0071    0.0028    -.0005    0.0019    -.0005
O1 O2- 0.0037    0.0121    0.006    0.0019    0.0034    -.0036
O2 O2- 0.0037    0.0201    0.0034    -.0034    0.0002    -.0003
O3 O2- 0.0078    0.0117    0.0033    -.0045    0.0051    -.0002
O4 O2- 0.0064    0.0069    0.0063    -.0011    0.0066    -.0011
*end for ICSD #58

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皓月当空8838(金币+10): 2010-11-05 10:27:52

*data for ICSD #37435
Coll Code 37435
Rec  Date 1985/06/26
Mod  Date 2006/04/01
Chem Name Dilithium Sulfate(VI) - Ht
Structured  Li2 (S O4)
Sum       Li2 O4 S1
D(calc)    2.07
Title    The structure of the high temperature modification of lithium sulfate
Author(s) Forland, T.;Krogh-Moe, J.
Reference Acta Chemica Scandinavica (1-27,1973-42,1988)
         (1957), 11, 565-567
Unit Cell 7.07 7.07 7.07 90. 90. 90.
Vol       353.39
Z          4
Space Group F -4 3 m
SG Number 216
Cryst Sys cubic
Pearson    cF28
Wyckoff    e a
Red Cell F  4.999 4.999 4.999 60 60 60 88.348
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Cf. 201117 in Fm3-m
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-6539
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
         Position of 8 Elements of Li Are Undetermined.
Atom  # OX SITE    x          y          z          SOF    H
S 1  +6 4 a 0          0          0             1.       0
O 1  -2 16 e  0.12       0.12       0.12          1.       0
*end for ICSD #37435

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皓月当空8838(金币+10): 2010-11-05 10:28:09

*data for ICSD #153806
Coll Code 153806
Rec  Date 2007/04/01
Chem Name Dilithium Sulfate(VI) - Epsilon (hp)
Structured  Li2 (S O4)
Sum       Li2 O4 S1
ANX       AB2X4
D(calc)    2.86
Title    High-pressure forms of lithium sulphate: structural determination and
         computer simulation
Author(s) Parfitt, D.C.;Keen, D.A.;Hull, S.;Crichton, W.A.;Mezouar, M.;Wilson,
         M.;Madden, P.A.
Reference Physical Review, Serie 3. B - Condensed Matter (18,1978-)
         (2005), 72, 054121-1-054121-7
Unit Cell 5.3452(2) 7.9323(3) 6.0292(3) 90. 90. 90.
Vol       255.64
Z          4
Space Group C m c m
SG Number 63
Cryst Sys orthorhombic
Pearson    oS28
Wyckoff    g f c2 b
R Value    .04
Red Cell C  4.782 4.782 6.029 90 89.999 112.051 127.818
Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000
Comments Pressure in MPa: 7200
         Rietveld profile refinement applied
         Temperature in Kelvin: 723
         Structure type : Na2CrO4
         X-ray diffraction (powder)
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Li 1  +1 4 b 0.       0.5       0.          1.       0
Li 2  +1 4 c 0.       0.195(2) 0.250       1.       0
S 1  +6 4 c 0.       0.8570(2) 0.250       1.       0
O 1  -2 8 f 0.       0.2460(3) 0.5575(4)    1.       0
O 2  -2 8 g 0.2744(4) 0.4610(3) 0.250       1.       0
*end for ICSD #153806

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皓月当空8838(金币+10): 2010-11-05 10:28:22

*data for ICSD #201117
Coll Code 201117
Rec  Date 1980/12/31
Mod  Date 2006/04/01
Chem Name Dilithium Sulfate(V) - Ht
Structured  Li2 (S O4)
Sum       Li2 O4 S1
ANX       AB2X4
D(calc)    2.07
Title    The structure of the high temperature solid electrolyte lithium
         sulphate at 908 K
Author(s) Nilsson, L.;Thomas, J.O.;Tofield, B.C.
Reference Journal of Physics C
         (1980), 13, 6441-6451
         Golden Book of Phase Transitions, Wroclaw
         (2002), 1, 1-123
Unit Cell 7.07 7.07 7.07 90. 90. 90.
Vol       353.39
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF28
Wyckoff    f c a
R Value    .052
Red Cell F  4.999 4.999 4.999 60 60 60 88.348
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Stable above 848 K (2nd ref., Tomaszewski), below P21/c,
         m.p. 1133 K
         Disordered structure that cannot adequately be described by
         numerical parameters
         Neutron diffraction (powder)
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-073-4030
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 36-787
         Temperature in Kelvin: 908
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Li 1  +1 8 c 0.25       0.25       0.25          1.       0       33.(6)
S 1  +6 4 a 0          0          0             1.       0       17.5(6)
O 1  -2 32 f  .12       .12       .12          0.5       0       17.5(6)
*end for ICSD #201117

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