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gyliu
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*data for ICSD #68820 Coll Code 68820 Rec Date 1992/01/20 Mod Date 1999/11/30 Chem Name Lead Iodide (1.8/3.6) Structured Pb1.785 I3.570 Sum I3.57 Pb1.785 ANX AX2 D(calc) 5.45 Title The structure of Pb I2 polytypes 2H and 4H: a study of the 2H - 4H transition Author(s) Palosz, B.;Steurer, W.;Schulz, H. Reference Journal of Physics: Condensed Matter (1990), 2, 5285-5295 Unit Cell 4.554(1) 4.554(1) 13.962(5) 90. 90. 120. Vol 250.76 Z 1 Space Group P 3 m 1 SG Number 156 Cryst Sys trigonal/rhombohedral Pearson hP5 Wyckoff c7 b8 a5 R Value 0.049 Red Cell P 4.554 4.554 13.962 90 90 120 250.763 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments x,y(I6) was misprinted as 0 0 The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-9668 Polytype structure 4H Temperature factors available X-ray diffraction from single crystal Atom # OX SITE x y z SOF H Pb 1 +2 1 c 0.6667 0.3333 0.1325(6) 0.635(5) 0 Pb 2 +2 1 b 0.3333 0.6667 0.1325(6) 0.152(4) 0 Pb 3 +2 1 b 0.3333 0.6667 0.6336(8) 0.609(4) 0 Pb 4 +2 1 c 0.6667 0.3333 0.6336(8) 0.151(5) 0 Pb 5 +2 1 a 0 0 0.6656(21) 0.079(15) 0 Pb 6 +2 1 b 0.3333 0.6667 0.6656(21) 0.045(15) 0 Pb 7 +2 1 c 0.6667 0.3333 0.6656(21) 0.117(7) 0 I 1 -1 1 b 0.3333 0.6667 0 0.58(1) 0 I 2 -1 1 c 0.6667 0.3333 0 0.17(1) 0 I 3 -1 1 a 0 0 0.255(2) 0.47(6) 0 I 4 -1 1 b 0.3333 0.6667 0.255(2) 0.14(1) 0 I 5 -1 1 a 0 0 0.283(3) 0.23(1) 0 I 6 -1 1 b 0.3333 0.6667 0.283(3) 0.15(1) 0 I 7 -1 1 a 0 0 0.492(2) 0.08(1) 0 I 8 -1 1 b 0.3333 0.6667 0.492(2) 0.04(1) 0 I 9 -1 1 c 0.6667 0.3333 0.492(2) 0.44(3) 0 I 10 -1 1 c 0.6667 0.3333 0.522(2) 0.30(1) 0 I 11 -1 1 b 0.3333 0.6667 0.522(2) 0.15(19) 0 I 12 -1 1 a 0 0 0.770(1) 0.66(1) 0 I 13 -1 1 c 0.6667 0.3333 0.770(1) 0.16(1) 0 Lbl Type U11 U22 U33 U12 U13 U23 Pb1 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb2 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb3 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb4 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb5 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb6 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 Pb7 Pb2+ 0.0205(6) 0.0205(6) 0.0236(23) 0.01025 0 0 I1 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I2 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I3 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I4 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I5 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I6 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I7 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I8 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I9 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I10 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I11 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I12 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 I13 I1- 0.0308(9) 0.0308(9) 0.0263(40) 0.0159 0 0 Std. Notes Transformation Method: Tidy Std. Cell 4.5540 4.5540 13.9620 90 90 120 Std. Vol. 250.76 Std. Z 1 Std. SG P3M1 Std. Atom Atom # OX SITE x y z SOF Pb 1 +2 1 c .66667 .33333 .13250 .635 Pb 2 +2 1 b .33333 .66667 .13250 .152 Pb 3 +2 1 b .33333 .66667 .63360 .609 Pb 4 +2 1 c .66667 .33333 .63360 .151 Pb 5 +2 1 a 0 0 .66560 .079 Pb 6 +2 1 b .33333 .66667 .66560 .045 Pb 7 +2 1 c .66667 .33333 .66560 .117 I 1 -1 1 b .33333 .66667 .00000 .580 I 2 -1 1 c .66667 .33333 .00000 .170 I 3 -1 1 a 0 0 .25500 .470 I 4 -1 1 b .33333 .66667 .25500 .140 I 5 -1 1 a 0 0 .28300 .230 I 6 -1 1 b .33333 .66667 .28300 .150 I 7 -1 1 a 0 0 .49200 .080 I 8 -1 1 b .33333 .66667 .49200 .040 I 9 -1 1 c .66667 .33333 .49200 .440 I 10 -1 1 c .66667 .33333 .52200 .300 I 11 -1 1 b .33333 .66667 .52200 .150 I 12 -1 1 a 0 0 .77000 .660 I 13 -1 1 c .66667 .33333 .77000 .160 *end for ICSD #68820 |
2楼2021-04-14 07:47:16
gyliu
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*data for ICSD #42510 Coll Code 42510 Rec Date 2000/07/15 Chem Name Lead Iodide - 24r1 Structured Pb I2 Sum I2 Pb1 ANX AX2 D(calc) 6.1 Title Polytypism of Sn Se2 crystals grown by chemical transport: Structures of six large-period polytypes of Sn Se2 Author(s) Palosz, B.;Gierlotka, S.;Wiktorowska, B.;Dziag, D. Reference Acta Crystallographica C (39,1983-) (1985), 41, 1407-1409 Unit Cell 4.557 4.557 83.74799 90. 90. 120. Vol 1506.13 Z 12 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR12 Wyckoff c5 b a Red Cell RH 4.557 4.557 28.039 85.339 85.339 60 502.044 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Zhdanov-symbol: (1 (11)2 3)3 Stacking different from 24R1 of 42270 The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-1973 Polytype structure 8H2 Standard deviation missing in cell constants X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. The lattice Parameters are unusual but agree with the paper. Atom # OX SITE x y z SOF H I 1 -1 6 c 0.3333 0.6667 0.02083 1. 0 I 2 -1 6 c 0.6667 0.3333 0.0625 1. 0 I 3 -1 6 c 0.3333 0.6667 0.10417 1. 0 I 4 -1 6 c 0.6667 0.3333 0.14583 1. 0 Pb 1 +2 3 a 0 0 0 1. 0 Pb 2 +2 6 c 0 0 0.08333 1. 0 Pb 3 +2 3 b 0.3333 0.6667 0.16667 1. 0 Std. Notes Transformation Method: Tidy TRANS Origin 0 0 1/2 Std. Cell 4.5570 4.5570 83.7480 90 90 120 Std. Vol. 1506.13 Std. Z 12 Std. SG R3-MH Std. Atom Atom # OX SITE x y z SOF I 1 -1 6 c 0 0 .14584 1. I 2 -1 6 c 0 0 .22917 1. I 3 -1 6 c 0 0 .06250 1. I 4 -1 6 c 0 0 .31250 1. Pb 1 +2 3 b 0 0 .5 1. Pb 2 +2 6 c 0 0 .41667 1. Pb 3 +2 3 a 0 0 0 1. *end for ICSD #42510 |
3楼2021-04-14 07:49:39
gyliu
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*data for ICSD #42511 Coll Code 42511 Rec Date 2000/07/15 Chem Name Lead Iodide - 36r1 Structured Pb I2 Sum I2 Pb1 ANX AX2 D(calc) 6.1 Title Polytypism of Sn Se2 Crystals Grown by Chemical Transport: Structures of Six Large-Period Polytypes of Sn Se2 Author(s) Palosz, B.;Gierlotka, S.;Wiktorowska, B.;Dziag, D. Reference Acta Crystallographica C (39,1983-) (1985), 41, 1407-1409 Unit Cell 4.557 4.557 125.622 90. 90. 120. Vol 2259.2 Z 18 Space Group R -3 m H SG Number 166 Cryst Sys trigonal/rhombohedral Pearson hR18 Wyckoff c8 b a Red Cell RH 4.557 4.557 41.956 86.886 86.886 60 753.066 Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333 Comments Zhdanov-symbol: (1 (11)4 3)3 Stacking different from 36R1 of 42274 The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-1974 Polytype structure 8H2 Standard deviation missing in cell constants X-ray diffraction from single crystal No R value given in the paper. At least one temperature factor missing in the paper. The lattice Parameters are unusual but agree with the paper. Atom # OX SITE x y z SOF H I 1 -1 6 c 0.3333 0.6667 0.01389 1. 0 I 2 -1 6 c 0.6667 0.3333 0.04167 1. 0 I 3 -1 6 c 0.3333 0.6667 0.06944 1. 0 I 4 -1 6 c 0.6667 0.3333 0.09722 1. 0 I 5 -1 6 c 0.3333 0.6667 0.125 1. 0 I 6 -1 6 c 0.6667 0.3333 0.15287 1. 0 Pb 1 +2 3 a 0 0 0 1. 0 Pb 2 +2 6 c 0 0 0.05555 1. 0 Pb 3 +2 6 c 0 0 0.11111 1. 0 Pb 4 +2 3 b 0.3333 0.6667 0.16667 1. 0 Std. Notes Transformation Method: Tidy TRANS Origin 0 0 1/2 Std. Cell 4.5570 4.5570 125.6220 90 90 120 Std. Vol. 2259.2 Std. Z 18 Std. SG R3-MH Std. Atom Atom # OX SITE x y z SOF I 1 -1 6 c 0 0 .15278 1. I 2 -1 6 c 0 0 .20834 1. I 3 -1 6 c 0 0 .09723 1. I 4 -1 6 c 0 0 .26389 1. I 5 -1 6 c 0 0 .04167 1. I 6 -1 6 c 0 0 .31954 1. Pb 1 +2 3 b 0 0 .5 1. Pb 2 +2 6 c 0 0 .44445 1. Pb 3 +2 6 c 0 0 .38889 1. Pb 4 +2 3 a 0 0 0 1. *end for ICSD #42511 |
4楼2021-04-14 07:50:07
gyliu
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*data for ICSD #60327 Coll Code 60327 Rec Date 1986/12/03 Mod Date 2003/10/01 Chem Name Lead Iodide Structured Pb I2 Sum I2 Pb1 ANX AX2 D(calc) 6.1 Title Polytypism of Sn Se2 crystals grown by chemical transport: Structures of six large-period polytypes of Sn Se2 Author(s) Palosz, B.;Gierlotka, S.;Wiktorowska, B.;Dziag, D. Reference Acta Crystallographica C (39,1983-) (1985), 41, 1407-1409 Unit Cell 4.557 4.557 27.91599 90. 90. 120. Vol 502.04 Z 4 Space Group P 63 m c SG Number 186 Cryst Sys hexagonal Pearson hP12 Wyckoff b4 a2 Red Cell P 4.557 4.557 27.916 90 90 120 502.044 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Zhdanov-symbol: (211)2 The structure has been assigned a PDF number (calculated powder diffraction data): 01-073-9472 Polytype structure 8H2 Standard deviation missing in cell constants Structure type : TaSe2(P63mc) 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 Pb 1 +2 2 b 0.3333 0.6667 0 1. 0 I 1 -1 2 b 0.6667 0.3333 0.9375 1. 0 I 2 -1 2 a 0 0 0.0625 1. 0 Pb 2 +2 2 b 0.6667 0.3333 0.25 1. 0 I 3 -1 2 b 0.3333 0.6667 0.1875 1. 0 I 4 -1 2 a 0 0 0.3125 1. 0 Std. Notes Transformation Method: Tidy Std. Cell 4.5570 4.5570 27.9160 90 90 120 Std. Vol. 502.04 Std. Z 4 Std. SG P63MC Std. Atom Atom # OX SITE x y z SOF Pb 1 +2 2 b .33333 .66667 .00000 1. I 1 -1 2 b .33333 .66667 .43750 1. I 2 -1 2 a 0 0 .06250 1. Pb 2 +2 2 b .33333 .66667 .75000 1. I 3 -1 2 b .33333 .66667 .18750 1. I 4 -1 2 a 0 0 .31250 1. *end for ICSD #60327 |
5楼2021-04-14 07:50:33
gyliu
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6楼2021-04-14 07:51:40