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2樓: Originally posted by 小風(fēng) at 2019-04-25 16:08:00
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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

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PDF#00-054-0839: QM=Indexed(I); d=Diffractometer; I=Diffractometer
Sodium Nickel Aluminum Manganese Oxide
Na0.5Ni0.15Al0.2Mn0.65O2
Radiation=CuKa1 Lambda=1.5406 Filter=Graph
Calibration=External(Al2O3) 2T=15.738-92.069 I/Ic(RIR)=
Ref: Avdeev, M., Kharton, V., Dept. of Ceramics and Glass Engineering, Univ. of Aveiro, Portugal.
ICDD Grant-in-Aid (2002)
Rhombohedral - (Unknown),  R-3m (166) Z=3 mp=
CELL: 2.8657 x 2.8657 x 16.9202 <90.0 x 90.0 x 120.0> P.S=hR3.5 (?)
Density(c)=3.860 Density(m)=3.99A Mwt=93.40 Vol=120.34 F(21)=23.7(0.035,25/0)
Ref: Ibid.

Strong Lines: 5.63/X 2.00/1 2.38/1 2.82/1 1.43/1 2.46/1 1.39/1
NOTE:  Manganese acetate, nickel acetate and aluminum nitrate were mixed in appropriate ratio in an aqueous solution, evaporated, ground, mixed with sodium nitrate, pressed and calcined at 970 K for 1.5 hours and 1000 K for 20 hours with intermediate regrinding.
Reference reports: a=2.8674(5), c=16.9289(2).
Cell parameters generated by least squares refinement.
2-Theta d(?) I(f) ( h k l ) Theta 1/(2d) 2pi/d n^2
15.738 5.6264 100.0 ( 0 0 3) 7.869 0.0889 1.1167
31.749 2.8161 11.0 ( 0 0 6) 15.874 0.1775 2.2311
36.524 2.4582 8.0 ( 1 0 1) 18.262 0.2034 2.5560
37.743 2.3815 14.0 ( 0 1 2) 18.871 0.2099 2.6383
42.170 2.1412 1.0 ( 1 0 4) 21.085 0.2335 2.9344
45.277 2.0012 14.0 ( 0 1 5) 22.638 0.2498 3.1397
48.520 1.8748 1.0 ( 0 0 9) 24.260 0.2667 3.3514
52.880 1.7300 2.0 ( 1 0 7) 26.440 0.2890 3.6319
57.175 1.6098 2.0 ( 0 1 8) 28.588 0.3106 3.9031
65.102 1.4317 9.0 ( 1 1 0) 32.551 0.3492 4.3888
66.270 1.4092 1.0 (0,0,12) 33.135 0.3548 4.4586
67.388 1.3885 6.0 ( 1 1 3) 33.694 0.3601 4.5251
72.189 1.3075 1.0 (0,1,11) 36.095 0.3824 4.8054
74.142 1.2779 2.0 ( 1 1 6) 37.071 0.3913 4.9170
76.999 1.2374 1.0 ( 0 2 1) 38.500 0.4041 5.0777
77.700 1.2280 1.0 ( 2 0 2) 38.850 0.4072 5.1166
82.845 1.1643 1.0 ( 2 0 5) 41.422 0.4294 5.3966
83.794 1.1535 1.0 (1,0,13) 41.897 0.4335 5.4471
86.149 1.1279 1.0 (0,0,15) 43.074 0.4433 5.5707
88.429 1.1046 1.0 ( 0 2 7) 44.214 0.4526 5.6881
92.069 1.0702 1.0 ( 2 0 8) 46.035 0.4672 5.8710

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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

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0894的cif文件我不確定對(duì)不對(duì)，0839的cif文件我沒(méi)找到

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【答案】應(yīng)助回帖

【答案】應(yīng)助回帖

[求助] PDF: 00-054-0894和PDF: 00-054-0839這兩個(gè)的txt文件和cif文件已有1人參與