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xmuamoy
铁杆木虫 (著名写手)
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纳米镍粉(金币+3,VIP+0):thanks 5-24 20:06
纳米镍粉(金币+3,VIP+0):thanks 5-24 20:06
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*data for ICSD #64776 Coll Code 64776 Rec Date 1997/11/10 Mod Date 2007/04/01 Chem Name Dihydrogen Oxide Structured H2 O Sum H2 O1 ANX X Min Name Ice 1h D(calc) .93 Title The electron density distribution in ice Ih determined by single- crystal X-ray diffractometry Author(s) Goto, A.;Hondoh, T.;Mae, S. Reference Journal of Chemical Physics (1990), 93, 1412-1417 Acta Crystallographica B (39,1983-) (1994), 50, 644-648 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 4.506(3) 4.506(3) 7.346(3) 90. 90. 120. Vol 129.17 Z 4 Space Group P 63/m m c SG Number 194 Cryst Sys hexagonal Pearson hP12 Wyckoff f R Value .016 Red Cell P 4.506 4.506 7.346 90 90 120 129.171 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Specimen with high dislocation density Also refined with anharmonic displacement factors, R=0.0074 "Cells from 2nd referfence: at 265 K: 4.52141, 7.36163; at 235 K: 4.51480, 7.35027; at 205 K: 4.50887, 7.34109; at 160 K: 4.5020, 7.32959; at 115 K: 4.49753, 7.32194; at 85 K: 4.49163, 7.31976; at 40 K: 4.49671, 7.32049; at 10 K: 4.49693, 7.321" "Cells for D2 O (2nd ref.): at 265 K: 4.52662, 7.36882; at 235 K: 4.51805, 7.35575; at 205 K: 4.51144, 7.34596; at 160 K: 4.50354, 7.33343; at 115 K: 4.49857, 7.32502; at 85 K: 4.49721, 7.32201; at 40 K: 4.49774, 7.32264; at 10 K: 4.49819, 7.323" After 3rd ref. (Tomaszewski) stable above 70 K, below Fm3-m Compound with mineral name: Ice 1h The structure has been assigned a PDF number (calculated powder diffraction data): 01-085-1394 The structure has been assigned a PDF number (experimental powder diffraction data): 42-1142 Temperature in Kelvin: 243 Structure type : H2O(Ib) X-ray diffraction from single crystal Atom # OX SITE x y z SOF H O 1 -2 4 f 0.3333 0.6667 0.0618 1. 0 H 1 +1 4 f 0.3333 0.6667 0.198 0.5 0 H 2 +1 12 k 0.437 0.874 0.028 0.5 0 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 O1 O2- 0.0603(5) 0.063(5) 0.0172(1) 0.03015(25) 0 0 H1 H1+ 0.051(10) 0.051(10) 0.0056(29) 0.0255(50) 0 0 H2 H1+ 0.048(7) 0.036(10) 0.016(3) 0.018(5) 0.019(9) 0.0095(45) *end for ICSD #64776 |
2楼2009-05-24 10:27:11
xmuamoy
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*data for ICSD #201179 Coll Code 201179 Rec Date 1981/12/31 Mod Date 2006/04/01 Chem Name Ice - Iv Structured H2 O Sum H2 O1 ANX X Min Name Ice IV D(calc) 1.27 Title Structure of ice IV, a metastable high-pressure phase Author(s) Engelhardt, H.;Kamb, B. Reference Journal of Chemical Physics (1981), 75, 5887-5899 Journal of Glaciology (1978), 21, 51-53 Unit Cell 7.60(1) 7.60(1) 7.60(1) 70.1(2) 70.1(2) 70.1(2) Vol 375.39 Z 16 Space Group R -3 c R SG Number 167 Cryst Sys trigonal/rhombohedral Pearson hR48 Wyckoff f c R Value .067 Red Cell RR 7.6 7.6 7.6 70.1 70.1 70.1 375.394 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Hex.: a=8.74, c=17.05, density = 1.38 at 5.4 kbar, 167 K Preliminary data (2nd ref.) for O-positions only Compound with mineral name: Ice IV The structure has been assigned a PDF number (calculated powder diffraction data): 01-086-1622 The structure has been assigned a PDF number (experimental powder diffraction data): 36-764 Pressure in MPa: 10 Temperature in Kelvin: 110 X-ray diffraction (powder) Atom # OX SITE x y z SOF H ITF(B) O 1 -2 12 f 0.3804(5) -.1109(5) -.2396(5) 1. 0 0 O 2 -2 4 c 0.0855(5) 0.0855(5) 0.0855(5) 1. 0 0 H 1 +1 4 c 0.03(2) 0.03(2) 0.03(2) 0.5 0 1.9 H 2 +1 12 f 0.14(2) 0.18(2) 0.01(2) 0.5 0 1.9 H 3 +1 12 f 0.21(2) 0.33(2) -.10(2) 0.5 0 1.9 H 4 +1 12 f 0.30(2) -.01(2) -.28(2) 0.5 0 1.9 H 5 +1 12 f 0.22(2) 0.11(2) -.34(2) 0.5 0 1.9 H 6 +1 12 f 0.28(2) 0.41(2) -.02(2) 0.5 0 1.9 Lbl Type Beta11 Beta22 Beta33 Beta12 Beta13 Beta23 O1 O2- 0.0103(4) 0.0073(4) 0.0094(4) -.0021(4) -.0039(4) -.0092(4) O2 O2- 0.0075(4) 0.0075(4) 0.0075(4) -.0042(4) -.0042(4) -.0042(4) *end for ICSD #201179 |
3楼2009-05-24 10:27:51
xmuamoy
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*data for ICSD #41532 Coll Code 41532 Rec Date 1999/11/30 Chem Name Hydrogenperoxide Structured H2 O2 Sum H2 O2 ANX X D(calc) 1.8 Title Experimental determination of the deformation electron density in hydrogen peroxide by combination of X-ray and neutron diffraction measurements Author(s) Savariault, J.M.;Lehmann, M.S. Reference Journal of the American Chemical Society (1980), 102, 1298-1303 Unit Cell 4.004(8) 4.004(8) 7.832(13) 90. 90. 90. Vol 125.56 Z 4 Space Group P 41 21 2 SG Number 92 Cryst Sys tetragonal Pearson tP16 Wyckoff b R Value .063 Red Cell P 4.004 4.004 7.832 90 90 90 125.563 Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000 Comments Average of two measurements (small and great crystal) Neutron diffraction (single crystal) The structure has been assigned a PDF number (calculated powder diffraction data): 01-088-2350 The structure has been assigned a PDF number (experimental powder diffraction data): 75-1158 Temperature in Kelvin: 110 Structure type : H2O2 Unusual difference between calculated and measured density Atom # OX SITE x y z SOF H O 1 -1 8 b 0.0762(3) 0.1670(3) 0.2204(1) 1. 0 H 1 +1 8 b 0.0483(7) 0.2834(6) 0.1296(3) 1. 0 Lbl Type U11 U22 U33 U12 U13 U23 O1 O1- 0.0096(4) 0.0107(4) 0.0120(3) -.0001(4) -.0004(3) 0.0003(3) H1 H1+ 0.0245(9) 0.0203(9) 0.0245(7) 0.0018(7) -.0038(7) 0.0072(6) *end for ICSD #41532 |
4楼2009-05-24 10:28:53
xmuamoy
铁杆木虫 (著名写手)
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paopaomeng(金币+1,VIP+0):谢谢交流 5-24 11:48
paopaomeng(金币+1,VIP+0):谢谢交流 5-24 11:48
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*data for ICSD #29064 Coll Code 29064 Rec Date 1980/01/01 Mod Date 1998/06/26 Chem Name Dihydrogen Oxide - Ice Ic Structured H2 O Sum H2 O1 ANX X Min Name Ice Ic D(calc) .93 Title The Cubic Form of Ice Author(s) Lisgarten, N.D.;Blackman, M. Reference Nature (London) (1956), 178, 39-40 Unit Cell 6.351(7) 6.351(7) 6.351(7) 90. 90. 90. Vol 256.17 Z 8 Space Group F d -3 m S SG Number 227 Cryst Sys cubic Pearson cF24 Wyckoff a Red Cell F 4.490 4.490 4.490 60 60 60 64.042 Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500 Comments Compound with mineral name: Ice Ic The structure has been assigned a PDF number (calculated powder diffraction data): 01-085-0856 The structure has been assigned a PDF number (experimental powder diffraction data): 16-544 Temperature in Kelvin: 143 Structure type : H2O(Ic) X-ray diffraction from single crystal Unusual difference between calculated and measured density No R value given in the paper. At least one temperature factor missing in the paper. Position of 16 Elements of H Are Undetermined. Atom # OX SITE x y z SOF H O 1 -2 8 a 0 0 0 1. H2 *end for ICSD #29064 |
5楼2009-05-24 10:29:32
chemyliu
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6楼2009-05-24 10:37:05
chemyliu
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7楼2009-05-24 15:14:07
