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hchyao111银虫 (小有名气)
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求助La9.33Si6O26的cif文件
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| 求助La9.33Si6O26的cif文件 |
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*data for ICSD #94315 Coll Code 94315 Rec Date 2003/10/01 Chem Name Lanthanum Silicate Oxide (9.33/6/2) Structured La9.33 (Si O4)6 O2 Sum La9.33 O26 Si6 ANX A6B9X26 D(calc) 5.3 Title A powder neutron diffraction study of the oxide-ion-conducting apatite-type phases, La9.33 Si6 O26 and La8 Sr2 Si6 O26 Author(s) Sansom, J.E.H.;Richings, D.;Slater, P.R. Reference Solid State Ionics (2001), 139, 205-210 Unit Cell 9.7248(1) 9.7248(1) 7.1895(1) 90 90 120 Vol 588.83 Z 1 Space Group P -3 SG Number 147 Cryst Sys trigonal/rhombohedral Pearson hP41 Wyckoff g6 d2 c2 R Value .038 Red Cell P 7.189 9.724 9.724 120 90 90 588.831 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) Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-074-2986 Rietveld profile refinement applied 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) La 1 +3.015 2 d 0.3333 0.6667 -0.0086(7) 0.83(2) 0 1.51(6) La 2 +3.015 2 d 0.3333 0.6667 0.4948(6) 0.86(2) 0 1.51(6) La 3 +3.015 6 g 0.0138(2) 0.2445(1) 0.2527(8) 0.98(1) 0 0.93(3) Si 1 +4 6 g 0.4005(3) 0.3709(2) 0.250 1. 0 1.19(4) O 1 -2 6 g 0.3223(2) 0.4829(2) 0.2572(9) 1. 0 0 O 2 -2 6 g 0.5942(2) 0.4722(2) 0.2522(9) 1. 0 0 O 3 -2 6 g 0.3377(7) 0.2518(7) 0.0731(7) 1. 0 0 O 4 -2 6 g 0.3491(6) 0.2569(7) 0.4329(7) 1. 0 0 O 5 -2 2 c 0. 0. 0.245(3) 0.84(2) 0 0 O 6 -2 2 c 0. 0. 0.379(6) 0.14(1) 0 0 Lbl Type B11 B22 B33 B12 B13 B23 O1 O2- 2.5(1) 2.5(1) 2.3(2) -1.8(2) 2.2(1) -1.9(2) O2 O2- 1.1(1) 1.0(1) 2.3(1) 1.2(3) 0.3(1) 0.8(2) O3 O2- 3.8(3) 1.6(3) 1.9(2) -0.1(2) 0.6(3) -1.8(2) O4 O2- 3.4(3) 1.4(2) 1.2(2) 0.8(2) 1.8(2) 0.7(2) O5 O2- -0.1(2) -0.2(2) 3.0(2) 0. -0.8(1) 0. O6 O2- -0.1(2) -0.2(2) 3.0(2) 0. -0.8(1) 0. *end for ICSD #94315 *data for ICSD #155624 Coll Code 155624 Rec Date 2007/08/01 Chem Name Lanthanum Silicate Oxide (9.33/6/2) Structured La9.33 (Si O4)6 O2 Sum La9.33 O26 Si6 ANX A6B9X26 D(calc) 5.31 Title Oxide ion conduction mechanism in RE9.33 (Si O4)6 O2 and Sr2 RE8 (Si O4)6 O2 (RE = La, Nd) from neutron powder diffraction Author(s) Masubuchi, Y.;Higuchi, M.;Takeda, T.;Kikkawa, S. Reference Solid State Ionics (2006), 177, 263-268 Unit Cell 9.7228(1) 9.7228(1) 7.1881(1) 90. 90. 120. Vol 588.47 Z 1 Space Group P 63/m SG Number 176 Cryst Sys hexagonal Pearson hP41 Wyckoff i h4 f a R Value .0268 Red Cell P 7.188 9.722 9.722 120 90 90 588.474 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 Structure type : La4.7(SiO4)3O Atom # OX SITE x y z SOF H La 1 +3 4 f 0.3333 0.6667 -0.0003(5) 0.84(8) 0 La 2 +3 6 h 0.0130(3) 0.2389(2) 0.250 0.995(6) 0 Si 1 +4 6 h 0.4020(5) 0.3713(4) 0.250 1. 0 O 1 -2 6 h 0.3241(4) 0.4854(4) 0.250 1. 0 O 2 -2 6 h 0.5949(3) 0.4739(4) 0.250 1. 0 O 3 -2 12 i 0.3456(3) 0.2562(3) 0.0698(2) 1. 0 O 4 -2 2 a 0. 0. 0.250 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 La1 La3+ 0.009(1) 0.009(1) 0.018(2) 0.0045(5) 0.000 0.000 La2 La3+ 0.005(1) 0.016(1) 0.008(1) 0.006(1) 0.000 0.000 Si1 Si4+ 0.010(2) 0.006(5) 0.018(2) 0.005(2) 0.000 0.000 O1 O2- 0.030(2) 0.020(3) 0.011(2) 0.021(2) 0.000 0.000 O2 O2- 0.011(2) 0.007(2) 0.033(3) 0.004(1) 0.000 0.000 O3 O2- 0.048(2) 0.014(2) 0.015(1) 0.017(1) -0.014(1) -0.006(1) O4 O2- 0.005(2) 0.005(2) 0.032(1) 0.0025(10) 0.000 0.000 *end for ICSD #155624 |
2楼2009-02-06 10:02:21