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銅單質(zhì)及其氧化物（氧化亞銅，氧化銅）的所有晶型的XRD數(shù)據(jù)的標(biāo)準(zhǔn)pdf卡數(shù)據(jù)或編號(hào) 已有1人參與
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本人做含銅的催化劑，由有機(jī)合成轉(zhuǎn)至材料催化方向，基本上是從零做起，查看文獻(xiàn)關(guān)于銅及其氧化物的XRD數(shù)據(jù)，覺得紛繁復(fù)雜，無(wú)力整理出比較完備的數(shù)據(jù)。特在此請(qǐng)教各位大神幫忙，希望得到銅單質(zhì)及其氧化物的所有晶型的XRD標(biāo)準(zhǔn)數(shù)據(jù)，或者PDF卡編號(hào)。希望大神們給予幫助！萬(wàn)分感謝！ 附圖為本人在小木蟲其它帖子里截圖數(shù)據(jù)，備各位參考。 Cu-XRD數(shù)據(jù).jpg |
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- 【求助】求單質(zhì)Cu，和CuO的XRD標(biāo)準(zhǔn)pdf
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xhtangxh
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歸來重生(linhua0402313代發(fā)): 金幣+50, 代樓主發(fā)金幣 2015-02-02 15:46:46
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Cu單質(zhì)就一種結(jié)晶相，有多種PDF-2卡片，但常態(tài)的只用下面這個(gè)就行： Card Information Names: Copper Copper, syn alpha-brass Formula: Cu PDF Number: 4-836 Quality: star Subfiles: inorganic mineral alloy CP EDU FOR NBS Cell and Symmetry Information System: cubic Space Group: Fm-3m (no. 225) a: 3.6150 Density (Dm): 8.950 Density (Dx): 8.936 Z: 4 Instrument Information Radiation: CuKa1 Wavelength: 1.5405 Filter: Ni Instrument(d): unknown Instrument(I): diffractometer I type: unknown Comments and Additional Information Melting Point: 1083 Colour: Red Preparation: It had been heated in an H2 atmosphere at 300 C. Pattern: See ICSD 64699 (PDF 01-085-1326). Source: Sample from metallurgical laboratory of NBS, Gaithersburg, Maryland, USA. Temperature: Pattern taken at 26 C. General: Impurities from 0.001-0.01%, Ag, Al, Bi, Fe, Si, Zn. RL Opaque mineral optical data on specimen from unspecified locality, R#3R%=60.65, Disp.=Std. VH VHN#1#0#0=96-104, Literature References General: Swanson, Tatge. Natl. Bur. Stand. (U.S.), Circ. 539 I 15 (1953) RL IMA Commission on Ore Microscopy QDF ( ) DM Dana's System of Mineralogy, 7th Ed. I 99 ( ) Colour: Dana's System of Mineralogy, 7th Ed. I 99 ( ) Peak Data PeakList 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 43.297 2.0880 100.0 ( 1 1 1) 21.648 0.2395 3.0092 3 50.433 1.8080 46.0 ( 2 0 0) 25.216 0.2765 3.4752 4 74.130 1.2780 20.0 ( 2 2 0) 37.065 0.3912 4.9164 8 89.931 1.0900 17.0 ( 3 1 1) 44.965 0.4587 5.7644 11 95.139 1.0436 5.0 ( 2 2 2) 47.570 0.4791 6.0207 12 116.918 0.9038 3.0 ( 4 0 0) 58.459 0.5532 6.9520 16 136.507 0.8293 9.0 ( 3 3 1) 68.253 0.6029 7.5765 19 144.714 0.8083 8.0 ( 4 2 0) 72.357 0.6186 7.7733 20 |
2樓2015-01-16 10:45:55
xhtangxh
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CuO有三種結(jié)晶相，有多種PDF-2卡片，常態(tài)的可以用下面這三個(gè)： 1. Card Information Names: Copper Oxide Tenorite, syn Formula: Cu O PDF Number: 48-1548 Quality: star Subfiles: inorganic mineral alloy COR CP FOR SCM Cell and Symmetry Information System: monoclinic Space Group: C2/c (no. 15) a: 4.6883 b: 3.4229 c: 5.1319 b: 99.506 Density (Dx): 6.505 Z: 4 Instrument Information Radiation: CuKa1 Wavelength: 1.540598 Filter: Ge Instrument(d): diffractometer Cut Off: 3.0 Standard: BaF2 Instrument(I): diffractometer I type: integrated intensities Comments and Additional Information Preparation: Cu2 ( O H )3 N O3 was thermally decomposed to form Cu O. This was annealed at 1000 C in air for 5 hours. Pattern: To replace 00-005-0661. Literature References General: Langford, J., Louer, D. J. Appl. Crystallogr. 24 149 (1991) Peak Data PeakList 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 32.508 2.7520 13.0 ( 1 1 0) 16.254 0.1817 2.2831 35.417 2.5324 37.0 ( 0 0 2) 17.709 0.1974 2.4812 35.543 2.5237 100.0 ( 1 1-1) 17.772 0.1981 2.4897 38.708 2.3243 99.0 ( 1 1 1) 19.354 0.2151 2.7033 38.902 2.3131 21.0 ( 2 0 0) 19.451 0.2162 2.7163 46.259 1.9610 3.0 ( 1 1-2) 23.129 0.2550 3.2042 48.716 1.8676 30.0 ( 2 0-2) 24.358 0.2677 3.3642 51.343 1.7781 1.0 ( 1 1 2) 25.671 0.2812 3.5337 53.485 1.7118 7.0 ( 0 2 0) 26.743 0.2921 3.6705 56.741 1.6211 1.0 ( 0 2 1) 28.371 0.3084 3.8760 58.264 1.5823 10.0 ( 2 0 2) 29.132 0.3160 3.9710 61.524 1.5060 20.0 ( 1 1-3) 30.762 0.3320 4.1721 65.811 1.4179 10.0 ( 0 2 2) 32.906 0.3526 4.4314 66.220 1.4101 15.0 ( 3 1-1) 33.110 0.3546 4.4557 66.447 1.4059 1.0 ( 3 1 0) 33.224 0.3557 4.4693 67.903 1.3792 6.0 ( 1 1 3) 33.951 0.3625 4.5556 68.123 1.3753 14.0 ( 2 2 0) 34.061 0.3636 4.5686 68.905 1.3616 1.0 ( 2 2-1) 34.453 0.3672 4.6146 71.681 1.3155 1.0 ( 3 1-2) 35.841 0.3801 4.7762 72.371 1.3047 5.0 ( 3 1 1) 36.186 0.3832 4.8159 72.942 1.2959 1.0 ( 2 2 1) 36.471 0.3858 4.8487 74.976 1.2657 6.0 ( 0 0 4) 37.488 0.3950 4.9643 75.243 1.2618 5.0 ( 2 2-2) 37.621 0.3962 4.9794 79.731 1.2017 1.0 ( 0 2 3) 39.865 0.4161 5.2285 80.155 1.1964 2.0 ( 2 0-4) 40.077 0.4179 5.2517 80.239 1.1954 1.0 ( 1 1-4) 40.119 0.4183 5.2562 82.359 1.1699 4.0 ( 3 1-3) 41.180 0.4274 5.3707 83.063 1.1618 2.0 ( 2 2 2) 41.531 0.4304 5.4083 83.566 1.1560 4.0 ( 3 1 2) 41.783 0.4325 5.4351 86.530 1.1239 1.0 ( 4 0-2) 43.265 0.4449 5.5906 86.772 1.1214 1.0 ( 2 2-3) 43.386 0.4459 5.6031 87.965 1.1092 1.0 ( 1 1 4) 43.983 0.4508 5.6646 88.051 1.1084 1.0 ( 1 3 0) 44.026 0.4511 5.6690 89.787 1.0914 3.0 ( 1 3-1) 44.894 0.4581 5.7572 91.726 1.0733 1.0 ( 1 3 1) 45.863 0.4659 5.8541 95.562 1.0401 1.0 ( 2 0 4) 47.781 0.4807 6.0409 98.388 1.0176 2.0 ( 2 2 3) 49.194 0.4913 6.1743 99.681 1.0079 2.0 ( 3 1 3) 49.840 0.4961 6.2340 101.932 0.9916 1.0 ( 4 0 2) 50.966 0.5042 6.3361 103.353 0.9818 2.0 ( 1 1-5) 51.677 0.5092 6.3994 103.561 0.9804 2.0 ( 2 2-4) 51.781 0.5100 6.4086 107.045 0.9580 2.0 ( 4 2 0) 53.523 0.5219 6.5590 109.515 0.9431 1.0 ( 1 3-3) 54.757 0.5301 6.6620 110.166 0.9394 3.0 ( 4 2-2) 55.083 0.5323 6.6886 111.187 0.9336 1.0 ( 4 0-4) 55.593 0.5356 6.7299 113.485 0.9212 2.0 ( 1 1 5) 56.742 0.5428 6.8210 114.056 0.9182 2.0 ( 4 2 1) 57.028 0.5446 6.8432 115.739 0.9096 1.0 ( 1 3 3) 57.870 0.5497 6.9077 116.833 0.9042 1.0 ( 5 1-1) 58.417 0.5530 6.9488 120.216 0.8885 1.0 ( 2 2 4) 60.108 0.5628 7.0719 120.504 0.8872 6.0 ( 3 3 1) 60.252 0.5636 7.0821 2. Card Information Names: Copper Oxide Formula: Cu O PDF Number: 78-428 Quality: calculated Subfiles: inorganic alloy COR FIZ Cell and Symmetry Information System: cubic Space Group: Fm-3m (no. 225) a: 4.24500 Density (Dx): 6.906 Z: 4 Instrument Information Radiation: CuKa1 Wavelength: 1.54060 Instrument(d): calculated Cut Off: 17.7 Instrument(I): calculated I type: peak heights I/Icor: 5.43 Comments and Additional Information ICSD Number: 061323 TT No R value given. TT At least one TF missing. TI Ueber Kryptomodifikationen des Cu(II)-Oxids WY b a (FM3-M) AF AX Literature References General: Calculated from ICSD using POWD-12++ (1997) Structure: Schmahl, N.G., Eikerling, G.F. Z. Phys. Chem. Neue Folge. (Wiesbaden) 62 268 (1968) Peak Data PeakList 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 36.636 2.4509 77.0 ( 1 1 1) 18.318 0.2040 2.5637 3 42.558 2.1225 100.0 ( 2 0 0) 21.279 0.2356 2.9603 4 61.759 1.5008 45.0 ( 2 2 0) 30.880 0.3331 4.1865 8 74.001 1.2799 17.1 ( 3 1 1) 37.000 0.3906 4.9090 11 77.891 1.2254 10.9 ( 2 2 2) 38.945 0.4080 5.1273 12 3. Card Information Names: Copper Oxide Formula: Cu O PDF Number: 80-1916 Quality: calculated Subfiles: inorganic alloy COR FIZ Cell and Symmetry Information System: monoclinic Space Group: Cc (no. 9) a: 4.69270 b: 3.42830 c: 5.13700 b: 99.546 Density (Dx): 6.482 Z: 4 Instrument Information Radiation: CuKa1 Wavelength: 1.54060 Instrument(d): calculated Cut Off: 17.7 Instrument(I): calculated I type: peak heights I/Icor: 3.88 Comments and Additional Information ICSD Number: 069757 Temperature factor: ATF RM REM TEM Mentioned. TI CuO: X-ray single-crystal structure determination at 196K and room temperature WY a2 (C1C1) AF AX Literature References General: Calculated from ICSD using POWD-12++ (1997) Structure: Asbrink, S., Waskowska, A. J. Phys.: Condens. Matter 3 8173 (1991) Peak Data PeakList 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 32.475 2.7547 7.2 ( 1 1 0) 16.238 0.1815 2.2809 35.494 2.5270 95.5 (-1 1 1) 17.747 0.1979 2.4864 38.685 2.3256 100.0 ( 1 1 1) 19.342 0.2150 2.7017 38.890 2.3139 28.6 ( 2 0 0) 19.445 0.2161 2.7155 46.192 1.9636 2.0 (-1 1 2) 23.096 0.2546 3.1998 48.658 1.8697 28.0 (-2 0 2) 24.329 0.2674 3.3605 51.311 1.7791 1.3 ( 1 1 2) 25.656 0.2810 3.5317 53.406 1.7141 9.6 ( 0 2 0) 26.703 0.2917 3.6655 56.640 1.6237 0.8 ( 0 2 1) 28.320 0.3079 3.8696 58.248 1.5826 13.5 ( 2 0 2) 29.124 0.3159 3.9700 61.456 1.5075 18.2 (-1 1 3) 30.728 0.3317 4.1680 65.721 1.4196 13.4 ( 0 2 2) 32.861 0.3522 4.4260 66.142 1.4116 13.5 (-3 1 1) 33.071 0.3542 4.4511 67.846 1.3802 8.4 ( 1 1 3) 33.923 0.3623 4.5523 68.006 1.3774 14.6 ( 2 2 0) 34.003 0.3630 4.5617 68.787 1.3636 0.4 (-2 2 1) 34.394 0.3667 4.6077 71.572 1.3173 0.3 (-3 1 2) 35.786 0.3796 4.7699 72.318 1.3055 5.9 ( 3 1 1) 36.159 0.3830 4.8129 72.862 1.2971 0.3 ( 2 2 1) 36.431 0.3855 4.8441 74.920 1.2665 5.0 ( 0 0 4) 37.460 0.3948 4.9612 75.126 1.2635 7.6 (-2 2 2) 37.563 0.3957 4.9728 79.631 1.2030 0.2 ( 0 2 3) 39.816 0.4156 5.2231 80.048 1.1977 1.8 (-2 0 4) 40.024 0.4174 5.2458 82.226 1.1715 3.9 (-3 1 3) 41.113 0.4268 5.3636 82.970 1.1628 3.4 ( 2 2 2) 41.485 0.4300 5.4034 83.487 1.1569 3.2 ( 3 1 2) 41.743 0.4322 5.4309 86.401 1.1252 1.3 (-4 0 2) 43.200 0.4444 5.5839 86.614 1.1230 0.7 (-2 2 3) 43.307 0.4452 5.5950 87.901 1.1099 0.1 ( 1 1 4) 43.951 0.4505 5.6613 89.630 1.0929 4.4 (-1 3 1) 44.815 0.4575 5.7493 |
3樓2015-01-16 10:56:21
xhtangxh
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【答案】應(yīng)助回帖
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Cu2O有確定結(jié)構(gòu)的只有一種結(jié)晶相，有多種PDF-2卡片，常態(tài)的可以用下面這個(gè)： Card Information Names: Copper Oxide Formula: Cu2 O PDF Number: 65-3288 Quality: calculated Subfiles: inorganic alloy NST Cell and Symmetry Information System: cubic Space Group: Pn-3m (no. 224) a: 4.2600 Density (Dm): 6.090 Density (Dx): 6.146 Z: 2 Instrument Information Radiation: CuKa1 Wavelength: 1.54060 Instrument(d): calculated Instrument(I): calculated I type: peak heights I/Icor: 8.63 Comments and Additional Information MC N AL4552 3545 Temperature factor: IB=Cu,O Pattern: See PDF 01-077-0199. Literature References General: Calculated from NIST using POWD-12++ ( ) Structure: M.Neuberger Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem. 77 169 (1931) Peak Data PeakList 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 29.632 3.0123 5.3 ( 1 1 0) 14.816 0.1660 2.0859 2 36.502 2.4595 100.0 ( 1 1 1) 18.251 0.2033 2.5546 3 42.401 2.1300 35.3 ( 2 0 0) 21.201 0.2347 2.9499 4 52.579 1.7391 1.2 ( 2 1 1) 26.290 0.2875 3.6128 6 61.518 1.5061 28.6 ( 2 2 0) 30.759 0.3320 4.1717 8 65.701 1.4200 0.1 ( 2 2 1) 32.851 0.3521 4.4248 9 69.751 1.3471 0.3 ( 3 1 0) 34.875 0.3712 4.6641 10 73.697 1.2844 22.2 ( 3 1 1) 36.848 0.3893 4.8918 11 77.565 1.2298 4.8 ( 2 2 2) 38.783 0.4066 5.1093 12 85.150 1.1385 0.3 ( 3 2 1) 42.575 0.4392 5.5187 14 92.650 1.0650 2.9 ( 4 0 0) 46.325 0.4695 5.8997 16 96.409 1.0332 0.1 ( 3 2 2) 48.205 0.4839 6.0813 17 100.196 1.0041 0.1 ( 4 1 1) 50.098 0.4980 6.2576 18 104.028 0.9773 6.7 ( 3 3 1) 52.014 0.5116 6.4291 19 107.926 0.9526 5.0 ( 4 2 0) 53.963 0.5249 6.5961 20 111.912 0.9296 0.1 ( 4 2 1) 55.956 0.5379 6.7590 21 116.013 0.9082 0.1 ( 3 3 2) 58.006 0.5505 6.9180 22 124.705 0.8696 5.9 ( 4 2 2) 62.352 0.5750 7.2256 24 134.437 0.8355 0.1 ( 4 3 1) 67.219 0.5985 7.5207 26 139.953 0.8198 5.9 ( 5 1 1) 69.977 0.6099 7.6639 27 |
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歸來重生4樓2015-01-16 11:00:48
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