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[求助]
有无石墨层间化合物（KC8，KC16，KC24 ， KC36，NaC28， NaC64）的cif数据？
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现在需要画石墨层间化合物的晶体结构，用Findit和在COD官网上都没有检索到石墨层间化合物的cif数据。 不知道是否有人有以下物质的cif数据？ KC8，KC16，KC24 ， KC36 NaC28， NaC64. 有的话，分享下，万分感谢！ 再次希望有人有！ 以下是我所有的PDF数据，不知道有没有牛人可以根据这个用Diamond画出结构。 PDF#04-0221: QM=Blank(B); d=Debye-Scherrer(165.0mm); I=Film/Visual Potassium Graphite K C8 Brown Radiation=CuKa Lambda=1.5418 Filter= Calibration= 2T=16.556-93.217 I/Ic(RIR)= Ref: Schleede, Wellmann. Z. Phys. Chem. (Leipzig), v18 p1 (1932) Hexagonal - Powder Diffraction, P Z=4 mp= CELL: 4.95 x 4.95 x 21.38 <90.0 x 90.0 x 120.0> P.S=hP36 (?) Density(c)=1.979 Density(m)=2.31A Mwt=135.19 Vol=453.68 F(21)=1.8(0.087,132/0) Ref: Ibid. Strong Lines: 5.35/X 1.24/8 4.20/7 3.03/7 1.13/7 2.67/6 2.04/6 1.40/6 1.35/6 1.19/6 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 16.556 5.3500 100.0 ( 0 0 4) 8.278 0.0935 1.1744 21.136 4.2000 70.0 ( 1 0 1) 10.568 0.1190 1.4960 24.231 3.6700 50.0 ( 1 0 3) 12.116 0.1362 1.7120 29.454 3.0300 70.0 ( 1 0 5) 14.727 0.1650 2.0737 33.536 2.6700 60.0 ( 0 0 8) 16.768 0.1873 2.3533 36.040 2.4900 50.0 ( 1 0 7) 18.020 0.2008 2.5234 37.280 2.4100 40.0 ( 1 1 2) 18.640 0.2075 2.6071 42.193 2.1400 50.0 ( 0 0 10) 21.097 0.2336 2.9361 44.369 2.0400 60.0 ( 1 1 6) 22.184 0.2451 3.0800 49.496 1.8400 40.0 ( 2 0 6) 24.748 0.2717 3.4148 55.658 1.6500 40.0 ( 1 0 12) 27.829 0.3030 3.8080 58.355 1.5800 40.0 ( 2 1 3) 29.178 0.3165 3.9767 60.897 1.5200 40.0 ( 2 1 5) 30.448 0.3289 4.1337 65.185 1.4300 40.0 ( 3 0 0) 32.592 0.3497 4.3938 65.701 1.4200 40.0 ( 3 0 2) 32.851 0.3521 4.4248 66.761 1.4000 60.0 ( 3 0 3) 33.381 0.3571 4.4880 69.581 1.3500 60.0 ( 1 0 15) 34.791 0.3704 4.6542 76.807 1.2400 80.0 ( 2 2 0) 38.403 0.4032 5.0671 80.676 1.1900 60.0 ( 3 1 0) 40.338 0.4202 5.2800 85.948 1.1300 70.0 ( 3 1 6) 42.974 0.4425 5.5603 93.217 1.0600 50.0 ( 4 0 3) 46.609 0.4717 5.9275 PDF#04-0345: QM=Blank(B); d=Other/Unknown(16.5mm); I=Film/Visual Potassium Graphite C16 K Black Radiation=CuKa Lambda=1.5418 Filter= Calibration= 2T=10.124-85.015 I/Ic(RIR)= Ref: Schleede, Wellmann. Z. Phys. Chem. (Leipzig), v18 p1 (1932) Hexagonal - Powder Diffraction, P Z=2 mp= CELL: 4.95 x 4.95 x 17.51 <90.0 x 90.0 x 120.0> P.S=hP34 (?) Density(c)=2.067 Density(m)=2.58A Mwt=231.27 Vol=371.56 F(13)=1.7(0.082,91/0) Ref: Ibid. Strong Lines: 4.26/X 2.91/X 8.73/8 1.24/7 3.45/6 2.18/6 2.00/6 1.19/6 1.14/6 1.73/5 NOTE: A higher temperature form than C8 K. 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 10.124 8.7300 80.0 ( 0 0 2) 5.062 0.0573 0.7197 20.835 4.2600 100.0 ( 1 0 0) 10.417 0.1174 1.4749 25.802 3.4500 60.0 ( 1 0 3) 12.901 0.1449 1.8212 30.698 2.9100 100.0 ( 0 0 6) 15.349 0.1718 2.1592 33.026 2.7100 20.0 ( 1 0 5) 16.513 0.1845 2.3185 37.767 2.3800 20.0 ( 1 1 2) 18.884 0.2101 2.6400 41.383 2.1800 60.0 ( 0 0 8) 20.692 0.2294 2.8822 45.305 2.0000 60.0 ( 2 0 3) 22.652 0.2500 3.1416 52.878 1.7300 50.0 ( 2 0 6) 26.439 0.2890 3.6319 60.457 1.5300 40.0 ( 1 1 9) 30.229 0.3268 4.1067 76.807 1.2400 70.0 ( 3 0 7) 38.403 0.4032 5.0671 80.676 1.1900 60.0 ( 2 1 10) 40.338 0.4202 5.2800 85.015 1.1400 60.0 ( 2 0 13) 42.507 0.4386 5.5116 PDF#17-0108: QM=Indexed(I); d=(Unknown); I=(Unknown) Sodium Carbide Na C64 Radiation=CuKa Lambda=1.54186 Filter= Calibration= 2T=25.427-148.667 I/Ic(RIR)= Ref: Asher. J. Inorg. Nucl. Chem., v10 p238 (1959) Hexagonal - Powder Diffraction, P63/mmc (194) Z=0.74 mp= CELL: 2.464 x 2.464 x 56.03 <90.0 x 90.0 x 120.0> P.S=hP48.1 (?) Density(c)=3.302 Density(m)=2.93A Mwt=791.69 Vol=294.60 F(26)=3.2(0.044,184/0) Ref: Ibid. Strong Lines: 3.50/X 3.12/8 1.65/6 2.02/6 0.83/6 2.13/5 1.23/5 1.16/5 1.12/5 0.99/5 NOTE: Na intercalated in every eighth interplanar gap. 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 25.427 3.5000 100.0 ( 0 0 16) 12.714 0.1429 1.7952 28.586 3.1200 80.0 ( 0 0 18) 14.293 0.1603 2.0138 42.339 2.1330 50.0 ( 1 0 1) 21.169 0.2344 2.9457 43.938 2.0590 30.0 ( 1 0 7) 21.969 0.2428 3.0516 44.832 2.0200 55.0 ( 1 0 9) 22.416 0.2475 3.1105 46.133 1.9660 20.0 ( 1 0 11) 23.067 0.2543 3.1959 52.164 1.7520 30.0 ( 0 0 32) 26.082 0.2854 3.5863 55.695 1.6490 60.0 ( 0 0 34) 27.847 0.3032 3.8103 59.767 1.5460 40.0 ( 1 0 25) 29.884 0.3234 4.0642 77.398 1.2320 50.0 ( 1 1 0) 38.699 0.4058 5.1000 83.042 1.1620 50.0 ( 1 1 16) 41.521 0.4303 5.4072 84.557 1.1450 30.0 ( 1 1 18) 42.278 0.4367 5.4875 86.808 1.1210 50.0 ( 0 0 50) 43.404 0.4460 5.6050 92.537 1.0660 10.0 ( 2 0 2) 46.269 0.4690 5.8942 93.562 1.0570 2.0 ( 2 0 7) 46.781 0.4730 5.9444 94.143 1.0520 20.0 ( 2 0 9) 47.072 0.4753 5.9726 99.666 1.0080 20.0 ( 1 0 49) 49.833 0.4960 6.2333 102.599 0.9870 50.0 ( 1 1 34) 51.300 0.5066 6.3659 106.236 0.9630 20.0 ( 2 0 25) 53.118 0.5192 6.5246 130.264 0.8490 30.0 ( 0 0 66) 65.132 0.5889 7.4007 132.670 0.8410 10.0 ( 2 0 41) 66.335 0.5945 7.4711 136.611 0.8290 55.0 ( 1 1 50) 68.305 0.6031 7.5792 138.394 0.8240 2.0 ( 0 0 68) 69.197 0.6068 7.6252 145.757 0.8060 30.0 ( 2 1 2) 72.878 0.6203 7.7955 147.664 0.8020 20.0 ( 2 1 7) 73.832 0.6234 7.8344 148.667 0.8000 40.0 ( 2 1 9) 74.334 0.6250 7.8540 |
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