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[求助] SrAl2O4和Sr4Al14O25的Cif文档晶体结构信息

Sr4Al14O25 和SrAl2O4

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*data for ICSD #160296
Coll Code 160296
Rec  Date 2008/08/01
Chem Name Strontium Dialuminate
Structured  Sr (Al2 O4)
Sum       Al2 O4 Sr1
ANX       AB2X4
D(calc)    3.56
Title    Transitions between P21, P63(sqrt(3)A) and P6322 modifications of Sr
         Al2 O4 by in situ high-temperature X-ray and neutron diffraction
Author(s) Avdeev, M.;Yakovlev, S.;Yaremchenko, A.A.;Kharton, V.V.
Reference Journal of Solid State Chemistry
         (2007), 180, 3535-3544
Unit Cell 8.44365(9) 8.82245(8) 5.15964(6) 90. 93.411(1) 90.
Vol       383.67
Z          4
Space Group P 1 21 1
SG Number 4
Cryst Sys monoclinic
Pearson    mP28
Wyckoff    a14
R Value    .0269
Red Cell P  5.159 8.443 8.822 90 90 93.411 383.672
Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000
Comments Neutron diffraction (powder)
         Rietveld profile refinement applied
         Temperature in Kelvin: 298
Atom  # OX SITE    x          y          z          SOF    H
Sr 1  +2 2 a 0.4946(4) 0.       0.2514(7)    1.       0
Sr 2  +2 2 a 0.0315(5) 0.9922(8) 0.2024(6)    1.       0
Al 1  +3 2 a 0.1914(11)  0.8299(11)  0.7175(15)    1.       0
Al 2  +3 2 a 0.8036(10)  0.8361(11)  0.7349(15)    1.       0
Al 3  +3 2 a 0.7082(10)  0.6680(11)  0.2239(14)    1.       0
Al 4  +3 2 a 0.6787(9) 0.1678(11)  0.8005(16)    1.       0
O 1  -2 2 a 0.2659(6) 0.1688(8) 0.4364(11)    1.       0
O 2  -2 2 a 0.7313(6) 0.3145(8) 0.5873(7)    1.       0
O 3  -2 2 a 0.3262(5) 0.4876(9) 0.3480(8)    1.       0
O 4  -2 2 a 0.2674(5) 0.9826(9) 0.9008(8)    1.       0
O 5  -2 2 a 0.1728(6) 0.2949(7) 0.9348(12)    1.       0
O 6  -2 2 a 0.2046(6) 0.66512(7)  0.9064(9)    1.       0
O 7  -2 2 a 0.4882(6) 0.2135(7) 0.8788(10)    1.       0
O 8  -2 2 a 0.9919(6) 0.8863(7) 0.6514(10)    1.       0
*end for ICSD #160296

-------------------------------------------
*data for ICSD #88527
Coll Code 88527
Rec  Date 2001/07/16
Mod  Date 2009/02/01
Chem Name Tetrastrontium Tetradecaaluminium Oxide
Structured  (Sr O)4 (Al2 O3)7
Sum       Al14 O25 Sr4
ANX       A4B14X25
D(calc)    3.66
Title    Synthesis, crystal structure and X-ray powder diffraction data of the
         phosphor matrix 4(Sr O) * 7(Al2 O3)
Author(s) Wang, D.;Wang, M.-Q.;Lu, G.-G.
Reference Journal of Materials Science
         (1999), 34, 4959-4964
Unit Cell 24.74509(20) 8.4735(6) 4.8808(1) 90. 90. 90.
Vol       1023.39
Z          2
Space Group P m m a
SG Number 51
Cryst Sys orthorhombic
Pearson    oP86
Wyckoff    l6 k2 j2 i3 g f c b
R Value    .044
Red Cell P  4.880 8.473 24.745 90 89.999 89.999 1023.394
Trans Red 0.000 0.000 -1.000 / 0.000 1.000 0.000 / 1.000 0.000 0.000
Comments AE: Sr: O10; Sr2: O7; Al1-3: O4; Al4-6: O6; O1,5,6,8: Sr
         Al3; O2,3,7,9: Sr2 Al2; O4: Al3
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-8206
         Rietveld profile refinement applied
         Structure type prototype : Sr4Al14O25
         Structure type : Sr4Al14O25
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H
Sr 1  +2 4 j 0.1379(1) 0.5       0.0346(5)    1.       0
Sr 2  +2 4 i 0.1210(1) 0          0.1154(5)    1.       0
Al 1  +3 8 l 0.1861(2) 0.1936(6) 0.6196(2)    1.       0
Al 2  +3 8 l 0.0661(2) 0.3218(7) 0.5126(1)    1.       0
Al 3  +3 4 k 0.25       0.2950(8) 0.1297(6)    1.       0
Al 4  +3 4 g 0          0.1675(9) 0             1.       0
Al 5  +3 2 c 0          0          0.5          1.       0
Al 6  +3 2 b 0          0.5       0             1.       0
O 1  -2 8 l 0.0424(3) 0.1638(1) 0.3295(3)    1.       0
O 2  -2 8 l 0.1378(3) 0.3173(1) 0.5013(9)    1.       0
O 3  -2 8 l 0.1916(3) 0.2285(1) -.0265(7)    1.       0
O 4  -2 4 k 0.25       0.2286(6) 0.4796(3)    1.       0
O 5  -2 4 i 0.0367(5) 0          0.8287(3)    1.       0
O 6  -2 4 j 0.0512(4) 0.5       0.3548(3)    1.       0
O 7  -2 4 i 0.1639(5) 0          0.5777(8)    1.       0
O 8  -2 8 l 0.0435(3) 0.3348(1) 0.8467(4)    1.       0
O 9  -2 2 f 0.25       0.5       0.1001(4)    1.       0
*end for ICSD #88527