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【答案】应助回帖
★ ★ ★ ★
感谢参与，应助指数 +1
fzx2008(金币+1): 谢谢分享 2012-03-08 11:15:32
lufly89: 金币+3, ★有帮助 2012-05-31 23:20:40
##############################################################################
# #
# K-O-Ta # KTaO3 # 1819801 #
# #
##############################################################################
# #
# Pearson's Crystal Data #
# Crystal Structure Database for Inorganic Compounds (on CD-ROM) #
# Release 2011/12 #
# Editors: Pierre Villars and Karin Cenzual #
# #
# Copyright (c) ASM International & Material Phases Data System (MPDS), #
# Switzerland & National Institute for Materials Science (NIMS), Japan, 2011 #
# (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; #
# post-2001: Copyright (c) ASM International & MPDS) #
# All rights reserved. Version 2011.06 #
# #
# This copy of Pearson's Crystal Data is licensed to: #
# Fuping Dai Department of Applied Physics Northwestern Polytechnical University #
# #
##############################################################################
data_1819801
_audit_creation_date 2012-03-08
_audit_creation_method
;
Pearson's Crystal Data browser
;
#_database_code_PCD 1819801
# Entry summary
_chemical_formula_structural KTaO3
_chemical_formula_sum KO3Ta
_chemical_name_mineral ?
_chemical_compound_source ?
_chemical_name_structure_type CaTiO3,cP5,221
_chemical_formula_weight 268.0
_chemical_melting_point ?
# Bibliographic data
_publ_section_title
;
Second-harmonic generation and x-ray diffraction studies of the pretransitional region and polar phase in relaxor K(1-x)LixTaO3
;
_journal_coden_ASTM PRBMDO
_journal_year 2007
_journal_volume 75
_journal_page_first 1
_journal_page_last 8
_journal_language English
loop_
_publ_author_name
_publ_author_address
'Yokota H.'
;
Waseda University
Department of Physics
Tokyo / Tokyo
Japan
;
'Uesu Y.'
;
Waseda University
Department of Physics
Tokyo / Tokyo
Japan
;
'Malibert C.'
;
Ecole Centrale de Paris
Laboratoire de Structures, Propri閠閟 et Mod閘isation des Solides
Chatenay-Malabry
France
;
'Kiat J.M.'
;
Ecole Centrale de Paris
Laboratoire de Structures, Propri閠閟 et Mod閘isation des Solides
Chatenay-Malabry
France
;
# Standardized crystallographic data
_cell_length_a 3.9832
_cell_length_b 3.9832
_cell_length_c 3.9832
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 63.2
_cell_formula_units_Z 1
_symmetry_Int_Tables_number 221
_symmetry_space_group_name_H-M Pm-3m
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 '-x, -z, -y'
5 '-x, -z, y'
6 '-x, y, -z'
7 '-x, y, z'
8 '-x, z, -y'
9 '-x, z, y'
10 '-y, -x, -z'
11 '-y, -x, z'
12 '-y, -z, -x'
13 '-y, -z, x'
14 '-y, x, -z'
15 '-y, x, z'
16 '-y, z, -x'
17 '-y, z, x'
18 '-z, -x, -y'
19 '-z, -x, y'
20 '-z, -y, -x'
21 '-z, -y, x'
22 '-z, x, -y'
23 '-z, x, y'
24 '-z, y, -x'
25 '-z, y, x'
26 'x, -y, -z'
27 'x, -y, z'
28 'x, -z, -y'
29 'x, -z, y'
30 'x, y, -z'
31 'x, z, -y'
32 'x, z, y'
33 'y, -x, -z'
34 'y, -x, z'
35 'y, -z, -x'
36 'y, -z, x'
37 'y, x, -z'
38 'y, x, z'
39 'y, z, -x'
40 'y, z, x'
41 'z, -x, -y'
42 'z, -x, y'
43 'z, -y, -x'
44 'z, -y, x'
45 'z, x, -y'
46 'z, x, y'
47 'z, y, -x'
48 'z, y, x'
loop_
_atom_type_symbol
_atom_type_oxidation_number
O 0
K 0
Ta 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
O O d 3 0.5 0 0 1
K K b 1 0.5 0.5 0.5 1
Ta Ta a 1 0 0 0 1
_exptl_crystal_colour ?
_exptl_crystal_density_meas ?
_cell_measurement_temperature ?
_cell_measurement_radiation 'X-rays, Cu Kb'
_cell_measurement_wavelength 1.39223
_cell_measurement_reflns_used ?
_diffrn_ambient_temperature ?
_diffrn_measurement_device ?
_diffrn_measurement_device_type ?
_diffrn_radiation_type ?
_diffrn_reflns_number ?
_exptl_absorpt_coefficient_mu ?
_exptl_absorpt_correction_type ?
_computing_structure_solution ?
_refine_ls_number_parameters ?
_refine_ls_number_reflns ?
_refine_ls_R_factor_all ?
_refine_ls_wR_factor_all ?
_computing_structure_refinement ?
# End of data set 1819801 |
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