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[求助]
PDF: 00-054-0894和PDF: 00-054-0839这两个的txt文件和cif文件 已有1人参与
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如题，求 PDF: 00-054-0894和PDF: 00-054-0839这两个的txt文件和cif文件，谢谢  |
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ddtongda 
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data_90113-ICSD #?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 90113 _audit_creation_date 2002/04/01 _chemical_name_systematic ; Sodium Nickel Manganese Oxide (0.58/0.333/0.667/1.95) - P2 ; _chemical_formula_structural 'Na0.58 (Ni0.333 Mn0.667) O1.95' _chemical_formula_sum 'Mn0.667 Na0.58 Ni0.333 O1.95' _publ_section_title ; Layered T2-, O6-, O2-, and P2-type A2/3 (M'(2+)1/3 M(4+)2/3) O2 bronzes, A = Li, Na; M' = Ni, Mg; M = Mn, Ti ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Chemistry of Materials (1,1989-' 2000 12 2257 2267 CMATEX _publ_author_name ; Paulsen, J.M.;Donaberger, R.A.;Dahn, J.R. ; _cell_length_a 2.885 _cell_length_b 2.885 _cell_length_c 11.155 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 80.41 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 63/m m c' _symmetry_Int_Tables_number 194 _refine_ls_R_factor_all .054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, x-y, -z+.5' 2 '-x+y, y, -z+.5' 3 '-y, -x, -z+.5' 4 '-x+y, -x, -z+.5' 5 '-y, x-y, -z+.5' 6 'x, y, -z+.5' 7 '-x, -x+y, z+.5' 8 'x-y, -y, z+.5' 9 'y, x, z+.5' 10 'x-y, x, z+.5' 11 'y, -x+y, z+.5' 12 '-x, -y, z+.5' 13 '-x, -x+y, -z' 14 'x-y, -y, -z' 15 'y, x, -z' 16 'x-y, x, -z' 17 'y, -x+y, -z' 18 '-x, -y, -z' 19 'x, x-y, z' 20 '-x+y, y, z' 21 '-y, -x, z' 22 '-x+y, -x, z' 23 '-y, x-y, z' 24 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Mn4+ 4 Na1+ 1 Ni2+ 2 O2- -2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens Ni1 Ni2+ 2 a 0 0 0 0.333 0 Mn1 Mn4+ 2 a 0 0 0 0.667 0 O1 O2- 4 f 0.6667 0.3333 0.094 0.975 0 Na1 Na1+ 2 b 0 0 0.25 0.23 0 Na2 Na1+ 2 d 0.6667 0.3333 0.25 0.35 0 #End of data_90113-ICSD |
6楼2019-04-27 15:23:52
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2楼2019-04-25 16:08:00
，大神能给找到吗？谢谢 3楼2019-04-25 16:13:35
ddtongda
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【答案】应助回帖
感谢参与，应助指数 +1
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PDF#00-054-0894: QM=Star(S); d=Diffractometer; I=Diffractometer Sodium Nickel Manganese Oxide Na0.67Ni0.33Mn0.67O2 Black Radiation=CuKa1 Lambda=1.5406 Filter=Graph Calibration=External(Al2O3) 2T=15.791-118.912 I/Ic(RIR)= Ref: Nalbandyan, V., Shukaev, I., Smirnova, O., Rostov State Univ., Rostov-na-Donu, Russia. ICDD Grant-in-Aid (2002) Hexagonal - Powder Diffraction, P63/mmc (194) Z=2 mp= CELL: 2.8846 x 2.8846 x 11.1829 <90.0 x 90.0 x 120.0> P.S=hP7.34 (?) Density(c)=4.269 Density(m)=4.27A Mwt=103.58 Vol=80.59 F(24)=38.3(.0169,37/0) Ref: Ibid. Strong Lines: 5.61/X 2.28/2 1.86/1 2.80/1 2.50/1 1.44/1 2.08/1 1.49/1 NOTE: P2 type according to Hagenmuller's notation. Manganese and nickel hydroxides were coprecipitated from a nitrate solution using sodium hydroxide and hydrogen peroxide, washed, dried, mixed with sodium carbonate and sodium nitrate, fired at 700, 900 and 950 C with intermediate regrindings and quenched. Neutron diffraction study showed superlattice ordering of Mn and Ni with a=5.00, S.G.=`P63`, Lu, Z. et al., Chem. Mater., 12 3583 (2000). Solid state sodium ion conductor. Nax Nix/2 Mn1-x/2 O2 is homogeneous between x=0.5 and x=0.8. Pattern taken at 30 C. 2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2 15.791 5.6076 100.0 ( 0 0 2) 7.895 0.0892 1.1205 31.951 2.7988 12.5 ( 0 0 4) 15.975 0.1786 2.2450 35.904 2.4992 10.5 ( 1 0 0) 17.952 0.2001 2.5141 36.814 2.4395 0.8 ( 1 0 1) 18.407 0.2050 2.5756 39.455 2.2820 16.5 ( 0 1 2) 19.727 0.2191 2.7533 43.562 2.0759 6.5 ( 1 0 3) 21.781 0.2409 3.0267 48.838 1.8633 13.9 ( 1 0 4) 24.419 0.2683 3.3721 62.080 1.4939 5.2 ( 1 0 6) 31.040 0.3347 4.2060 64.562 1.4423 6.8 ( 1 1 0) 32.281 0.3467 4.3563 66.934 1.3968 4.8 ( 1 1 2) 33.467 0.3580 4.4982 73.868 1.2819 1.6 ( 1 1 4) 36.934 0.3900 4.9014 76.160 1.2489 0.7 ( 2 0 0) 38.080 0.4003 5.0308 78.354 1.2194 2.7 ( 2 0 2) 39.177 0.4100 5.1528 81.144 1.1843 0.3 ( 0 2 3) 40.572 0.4222 5.3052 84.972 1.1405 1.5 ( 0 2 4) 42.486 0.4384 5.5092 87.046 1.1186 0.1 (0,0,10) 43.523 0.4470 5.6172 87.659 1.1123 0.1 ( 1 0 9) 43.829 0.4495 5.6487 95.863 1.0376 0.9 ( 2 0 6) 47.932 0.4819 6.0552 98.018 1.0205 0.4 (0,1,10) 49.009 0.4900 6.1569 100.248 1.0037 0.9 ( 1 1 8) 50.124 0.4981 6.2598 109.370 0.9440 0.5 ( 1 2 0) 54.685 0.5297 6.6559 111.646 0.9311 1.4 ( 2 1 2) 55.823 0.5370 6.7482 114.611 0.9153 0.1 ( 2 1 3) 57.305 0.5463 6.8645 118.912 0.8944 1.1 ( 2 1 4) 59.456 0.5590 7.0250 |
4楼2019-04-27 15:12:14