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SnS 的晶胞参数以及Sn S 原子坐标 已有2人参与
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gyliu
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*data for ICSD #67442 Coll Code 67442 Rec Date 1991/7/10/星期三 Mod Date 2000/7/15/星期六 Chem Name Tin Sulfide Structured Sn S Sum S1 Sn1 ANX AX D(calc) 2.61 Title The incommensurate misfit layer structure of (Sn S)1.17 Nb S2, 'Sn Nb S3'. I. A study by means of x-ray diffraction Author(s) Meetsma, A.;Wiegers, G.A.;Haange, R.J.;de Boer, J.L. Reference Acta Crystallographica A (39,1983-) (1989), 45, 285-291 Unit Cell 5.673(1) 5.750(1) 11.760(1) 90. 90. 90. Vol 383.61 Z 4 Space Group C 2 m b SG Number 39 Cryst Sys orthorhombic Pearson oS8 Wyckoff c2 R Value .035 Red Cell C 4.038 4.038 11.76 90 89.999 90.772 191.804 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments For space group Cm2a cf. 41091 Modulated structure second part of structure in Collection No 67443 The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-2193 Temperature factors available Structure type : LaS X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Sn 1 +2 4 c 0 0.25 0.1335(2) 1. 0 S 1 -2 4 c 0.476(2) 0.25 0.0954(7) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 Sn1 Sn2+ 0.040(1) 0.0362(9) 0.0245(7) 0 0.000(2) 0 S1 S2- 0.022(5) 0.040(4) 0.029(3) 0 -.006(4) 0 Std. Notes Transformation Method: Tidy REMARK Transformed from setting C 2 m b.--> A b m 2 TRANS c,-b,a -x,-y,-z Std. Cell 11.7600 5.7500 5.6730 90 90 90 Std. Vol. 383.61 Std. Z 4 Std. SG ABM2 Std. Atom Atom # OX SITE x y z SOF Sn 1 +2 4 c .13350 .25 .50000 1. S 1 -2 4 c .09540 .25 .02400 1. *end for ICSD #67442 |
2楼2015-07-13 09:25:04
gyliu
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*data for ICSD #79374 Coll Code 79374 Rec Date 1996/10/14/星期一 Chem Name Gadolinium Tin Niobium Sulfide (0.20/0.99/3/7.16) Structured Sn S Sum S1 Sn1 ANX AX D(calc) 1.3 Title Structure determination of a trilayer misfit compound (Gde Sn1-e S)1.16 (Nb S2)3 Author(s) Hoistad, L.M.;Meerschaut, A.;Bonneau, P.;Rouxel, J. Reference Journal of Solid State Chemistry (1995), 114, 435-441 Unit Cell 5.688(8) 5.7572(4) 23.588(2) 90. 90. 90. Vol 772.44 Z 4 Space Group C m 2 a SG Number 39 Cryst Sys orthorhombic Pearson oS8 Wyckoff c2 R Value .052 Red Cell C 4.046 4.046 23.588 90 89.999 90.692 386.218 Trans Red 0.500 -0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 1.000 Comments Modulated structure first part structure: collection no. 79373 The structure has been assigned a PDF number (calculated powder diffraction data): 01-083-0286 Temperature factors available X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) Sn 1 +2 4 c 0.25 0 0.4338(1) 1. 0 0 S 1 -2 4 c 0.75 0.966(2) 0.4516(3) 1. 0 1.4(1) Lbl Type U11 U22 U33 U12 U13 U23 Sn1 Sn2+ 0.0034(1) 0.034(1) 0.0107(7) 0 0 0.004(5) Std. Notes Transformation Method: Tidy REMARK Transformed from setting C m 2 a.--> A b m 2 TRANS c,a,b -x,-y,-z Std. Cell 23.5880 5.6880 5.7572 90 90 90 Std. Vol. 772.44 Std. Z 4 Std. SG ABM2 Std. Atom Atom # OX SITE x y z SOF Sn 1 +2 4 c .43380 .25 .00000 1. S 1 -2 4 c .54840 .25 .03400 1. *end for ICSD #79374 |
3楼2015-07-13 09:25:21
gyliu
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*data for ICSD #651004 Coll Code 651004 Rec Date 2008/8/1/星期五 Chem Name Tin Sulfide Structured Sn S Sum S1 Sn1 ANX NO D(calc) 5.06 Title Neutron diffraction study of the structural phase transition in Sn S and Sn Se Author(s) Chattopadhyay, T.K.;Pannetier, J.;von Schnering, H.G. Reference Journal of Physics and Chemistry of Solids (1986), 47(9), 879-885 Unit Cell 4.128(4) 11.48(1) 4.173(5) 90.0 90.0 90.0 Vol 197.76 Z 4 Space Group C m c m SG Number 63 Cryst Sys orthorhombic Pearson oS8 Wyckoff c2 R Value .107 Red Cell C 4.128 4.173 6.099 90 109.777 89.999 98.878 Trans Red -1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.500 0.500 0.000 Comments Metals formula record: S Sn (z = 4) CMCM Metals Sdata Record: REF= 121; INT= count; RAD= n0.0845nm; APP= diffractometer Metals structure type B Cr Neutron diffraction (single crystal) Temperature in Kelvin: 1000 Temperature factors available Structure type : TlI Atom # OX SITE x y z SOF H S 1 +0 4 c 0 0.8503 0.25 1 0 Sn 1 +0 4 c 0 0.1251 0.25 1 0 Lbl Type U11 U22 U33 U12 U13 U23 S1 S0+ .035 .047 .02 .0 0 0 Sn1 Sn0+ .089 .045 .056 .0 0 0 Std. Notes Transformation Method: Tidy TRANS Origin 0 1/2 0 Std. Cell 4.1280 11.4800 4.1730 90 90 90 Std. Vol. 197.76 Std. Z 4 Std. SG CMCM Std. Atom Atom # OX SITE x y z SOF S 1 +0 4 c 0 .35030 .25 1. Sn 1 +0 4 c 0 .62510 .25 1. *end for ICSD #651004 |
4楼2015-07-13 09:25:52
gyliu
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*data for ICSD #43409 Coll Code 43409 Rec Date 2000/7/15/星期六 Chem Name Tin Sulfide Structured Sn S Sum S1 Sn1 ANX AX D(calc) 6.2 Title Structure of evaporated tin sulphide Author(s) Badachhape, S.B.;Goswami, A. Reference Journal of the Physical Society of Japan, Supplement B2 (1962), 17, 251-253 Unit Cell 5.445 5.445 5.445 90. 90. 90. Vol 161.43 Z 4 Space Group F -4 3 m SG Number 216 Cryst Sys cubic Pearson cF8 Wyckoff c a Red Cell F 3.850 3.850 3.850 60 60 60 40.358 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments SnS evaporated onto rocksalt Electron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-2755 Standard deviation missing in cell constants Structure type : ZnS(cF8) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Sn 1 +2 4 a 0 0 0 1. 0 S 1 -2 4 c 0.25 0.25 0.25 1. 0 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected Std. Cell 5.4450 5.4450 5.4450 90 90 90 Std. Vol. 161.43 Std. Z 4 Std. SG F4-3M Std. Atom Atom # OX SITE x y z SOF Sn 1 +2 4 a 0 0 0 1. S 1 -2 4 c .25 .25 .25 1. *end for ICSD #43409 |
5楼2015-07-13 09:26:14
gyliu
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*data for ICSD #651015 Coll Code 651015 Rec Date 2008/8/1/星期五 Chem Name Tin Sulfide Structured Sn S Sum S1 Sn1 ANX NO D(calc) 5.13 Title Struktur und optische Eigenschaften von epitaxialen Sn Te-, Sn Se- und Sn S -Schichten Author(s) Bilenkii, B.F.;Mikolaichuk, A.G.;Freik, D.M. Reference Physica Status Solidi (1968), 28, K5-K7 Unit Cell 5.80(2) 5.80(2) 5.80(2) 90.0 90.0 90.0 Vol 195.11 Z 4 Space Group F m -3 m SG Number 225 Cryst Sys cubic Pearson cF8 Wyckoff b a Red Cell F 4.101 4.101 4.101 60 60 60 48.778 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Electron diffraction (powder) Metals formula record: S Sn (z = 4) FM3-M Metals Sdata Record: INT= count; RAD= e; APP= diffractometer Structure type : NaCl No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H S 1 +0 4 a 0 0 0 1 0 Sn 1 +0 4 b 0.5 0.5 0.5 1 0 Std. Notes Transformation Method: Tidy Multiple transformations possible, first one selected Std. Cell 5.8000 5.8000 5.8000 90 90 90 Std. Vol. 195.11 Std. Z 4 Std. SG FM3-M Std. Atom Atom # OX SITE x y z SOF S 1 +0 4 a 0 0 0 1. Sn 1 +0 4 b .5 .5 .5 1. *end for ICSD #651015 |
6楼2015-07-13 09:26:34
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