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【答案】应助回帖
感谢参与,应助指数 +1
##CIF_1.1
data_sm_global
#Used dictionaries
loop_
_audit_conform_dict_name
_audit_conform_dict_version
_audit_conform_dict_location
cif_core.dic 2.4.2 .
cif_pd.dic 1.0.1 .
cif_sm.dic 0.1 'redaktion.landolt-boernstein(at)springer.com'
#About this content and reference
_sm_credits_copyright
;PAULING FILE Multinaries Edition - 2012. SpringerMaterials Release 2014.
http://www.paulingfile.com
Unique LPF ID Number SD0377544
Project Coordinator: Shuichi Iwata
Section-Editors: Karin Cenzual (Crystal Structures), Hiroaki Okamoto (Phase
Diagrams), Fritz Hulliger (Physical Properties)
(c) Springer & Material Phases Data System (MPDS), Switzerland & National
Institute for Materials Science (NIMS), Japan 2014.
(Data generated pre-2002: (c) Springer & MPDS & NIMS;
post-2001: (c) Springer & MPDS)
All Rights Reserved. Version 2014.06.
;
_audit_creation_method
;This data have been compiled from the crystallographic datasheet for
"NH4V4O10 ([NH4]V4O10) Crystal Structure"
taken from SpringerMaterials (sm_isp_sd_0377544).
;
_publ_section_references
;Vidonne A., Theobald F., Bernard J.: <i>Un nouveau vanadate(IV) vanadate(V) d'ammonium</i>. Comptes Rendus des Seances de l'Academie des Sciences, Serie C: Sciences Chimiques <b>272</b> (1971) 1039-1041 (in French).
;
#Phase classification
_sm_phase_labels '[NH4]V4O10'
_chemical_name_mineral ''
_sm_chemical_compound_class 'oxide'
_sm_phase_prototype 'Tl0.96 V4 O10 '
_sm_pearson_symbol 'mS30'
_symmetry_Int_Tables_number 12
_sm_sample_details
;powder (determination of cell parameters)
;
_sm_measurement_details
;film (determination of cell parameters),
X-rays, Cu Kα (determination of cell parameters)
;
_sm_interpretation_details
;cell parameters determined
;
data_sm_isp_SD0377544-standardized_unitcell
#Cell Parameters
_cell_length_a 11.12
_cell_length_b 3.64
_cell_length_c 11.54
_cell_angle_alpha 90
_cell_angle_beta 112
_cell_angle_gamma 90
_sm_length_ratio_ab 3.055
_sm_length_ratio_bc 0.315
_sm_length_ratio_ca 1.038
_cell_volume 433.1
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 2
_sm_cell_transformation
;new axes c,-b,a
;
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD0377544-published_cell
#Cell Parameters
_cell_length_a 11.54(8)
_cell_length_b 3.64(1)
_cell_length_c 11.12(8)
_cell_angle_alpha 90
_cell_angle_beta 112(2)
_cell_angle_gamma 90
_sm_length_ratio_ab 3.170
_sm_length_ratio_bc 0.327
_sm_length_ratio_ca 0.964
_cell_volume 433.09
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD0377544-niggli_reduced_cell
#Cell Parameters
_cell_length_a 3.64
_cell_length_b 11.12
_cell_length_c 11.54
_cell_angle_alpha 112
_cell_angle_beta 90
_cell_angle_gamma 90
_sm_length_ratio_ab 0.327
_sm_length_ratio_bc 0.964
_sm_length_ratio_ca 3.170
_cell_volume 433.09
_symmetry_space_group_name_H-M ''
_symmetry_Int_Tables_number ?
_cell_formula_units_Z 2
#Atom Coordinates
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_Wyckoff_symbol
_sm_site_symmetry
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_sm_coordination_number
_sm_atomic_environment_type
? ? ? ? ? ? ? ? ? ?
data_sm_isp_SD0377544-powder_pattern
#Powder Pattern
#Note: Powder patterns are provided using custom cif-fields!
loop_
_sm_powderpattern_unit_published_line
_sm_powderpattern_value_published_line
_sm_powderpattern_unit_computed_line
_sm_powderpattern_value_computed_line
_sm_powderpattern_intensity
_sm_powderpattern_miller_indices_h
_sm_powderpattern_miller_indices_k
_sm_powderpattern_miller_indices_l
_sm_powderpattern_radiation
_sm_powderpattern_remark
'd' 10.3 'd' 1.0300 9 0 0 1 'Cu Kα' 'diffuse'
'd' 5.4 'd' 0.5400 1 2 0 0 'Cu Kα' 'diffuse'
'd' 3.44 'd' 0.3440 8 0 0 3 'Cu Kα' 'diffuse'
'd' 3.39 'd' 0.3390 1 1 1 1 'Cu Kα' 'diffuse'
'd' 3.17 'd' 0.3170 2 2 0 2 'Cu Kα' 'diffuse'
'd' 2.87 'd' 0.2870 1 4 0 -1 'Cu Kα' ''
'd' 2.71 'd' 0.2710 1 1 1 2 'Cu Kα' ''
'd' 2.67 'd' 0.2670 1 4 0 0 'Cu Kα' ''
'd' 2.64 'd' 0.2640 1 3 1 -1 'Cu Kα' ''
'd' 2.58 'd' 0.2580 6 0 0 4 'Cu Kα' ''
'd' 2.55 'd' 0.2550 1 3 1 0 'Cu Kα' ''
'd' 1.96 'd' 0.1960 1 1 1 4 'Cu Kα' ''
'd' 1.94 'd' 0.1940 6 5 1 -2 'Cu Kα' ''
'd' 1.92 'd' 0.1920 1 6 0 -2 'Cu Kα' ''
'd' 1.83 'd' 0.1830 1 3 1 3 'Cu Kα' ''
'd' 1.82 'd' 0.1820 10 0 2 0 'Cu Kα' 'additional indices 6 0 -4'
'd' 1.79 'd' 0.1790 2 0 2 1 'Cu Kα' ''
'd' 1.54 'd' 0.1540 2 4 2 -1 'Cu Kα' 'additional indices 4 2 -2'
'd' 1.50 'd' 0.1500 7 4 2 0 'Cu Kα' '' |
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