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##############################################################################
#                                                                         #
# 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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Thinkwiththeworld.

3樓2012-03-08 11:05:08

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fzx2008(金幣+1): 謝謝回帖交流！ 2012-03-08 11:15:44

以上是從Pearson晶體學(xué)手冊(cè)中查到的，查出一堆，不過(guò)只是不同人測(cè)的，晶格參數(shù)稍有差別而已，還有這個(gè)：K3Ta[O2]4，cif文件：

##############################################################################
#                                                                         #
# K-O-Ta          # K3Ta[O2]4                                  # 1120719 #
#                                                                         #
##############################################################################
#                                                                         #
#                         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_1120719
_audit_creation_date                   2012-03-08
_audit_creation_method
;
Pearson's Crystal Data browser
;
#_database_code_PCD                   1120719

# Entry summary

_chemical_formula_structural          K3[Ta(O2)4]
_chemical_formula_sum                   K3[O2]4Ta
_chemical_name_mineral                ?
_chemical_compound_source             ?
_chemical_name_structure_type          K3Cr[O2]4,tI24,121
_chemical_formula_weight                426.2
_chemical_melting_point                ?

# Bibliographic data

_publ_section_title
;
Vibrational spectra of the peroxotantalates [NH4]3(Ta[O2]4), K3(Ta[O2]4), Rb3(Ta[O2]4) and Cs3(Ta[O2]4) and the crystal structure of Rb3(Ta[O2]4)
;
_journal_coden_ASTM                   JSSCBI
_journal_year                         2004
_journal_volume                         177
_journal_page_first                   3045
_journal_page_last                      3051
_journal_language                      English
loop_
_publ_author_name
_publ_author_address
'Haxhillazi G.'
;
Siegen University
Laboratorium f黵 Anorganische Chemie
Siegen
Germany
;
'Haeuseler H.'
;
Siegen University
Laboratorium f黵 Anorganische Chemie
Siegen
Germany
;

# Standardized crystallographic data

_cell_length_a                         6.8
_cell_length_b                         6.8
_cell_length_c                         7.893
_cell_angle_alpha                      90
_cell_angle_beta                      90
_cell_angle_gamma                      90
_cell_volume                            365
_cell_formula_units_Z                   2
_symmetry_Int_Tables_number             121
_symmetry_space_group_name_H-M          I-42m
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 '-y, -x, z'
5 '-y, x, -z'
6 'x, -y, -z'
7 'y, -x, -z'
8 'y, x, z'
9 '1/2+x, 1/2+y, 1/2+z'
10 '1/2-x, 1/2-y, 1/2+z'
11 '1/2-x, 1/2+y, 1/2-z'
12 '1/2-y, 1/2-x, 1/2+z'
13 '1/2-y, 1/2+x, 1/2-z'
14 '1/2+x, 1/2-y, 1/2-z'
15 '1/2+y, 1/2-x, 1/2-z'
16 '1/2+y, 1/2+x, 1/2+z'

# Atomic positions taken from type-defining entry

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
O1 O i 8 0.13483 0.13483 0.1825 1
O2 O i 8 0.20661 0.20661 0.0131 1
K1 K d 4 0 0.5 0.25 1
K2 K b 2 0 0 0.5 1
Ta1 Ta a 2 0 0 0 1

_exptl_crystal_colour                   ?
_exptl_crystal_density_meas             ?
_cell_measurement_temperature          ?
_cell_measurement_radiation             'X-rays, Cu Ka1'
_cell_measurement_wavelength          1.5406
_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 1120719

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