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#$Date: 2024-10-02 10:31:39 +0300 (Wed, 02 Oct 2024) $
#$Revision: 294983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134624.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4134624
loop_
_publ_author_name
'Han, Yifeng'
'Zeng, Yijie'
'Hendrickx, Mylène'
'Hadermann, Joke'
'Stephens, Peter W.'
'Zhu, Chuanhui'
'Grams, Christoph Paul'
'Hemberger, Joachim'
'Frank, Corey E.'
'Li, Shufang'
'Wu, MeiXia'
'Retuerto, Maria'
'Croft, Mark'
'Walker, David'
'Yao, Dao-Xin'
'Greenblatt, Martha'
'Li, Man-Rong'
_publ_section_title
;
 Universal A-cation splitting in LiNbO3-type structure driven by
 intrapositional multivalent coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01814
_journal_year                    2020
_chemical_formula_sum            'Fe Nb O6 Zn2'
_chemical_formula_weight         375.53
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   5.1739(2)
_cell_length_b                   5.1739(2)
_cell_length_c                   13.9856(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     324.226(18)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Brookhaven National Synchrotron Light Source'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70018
_exptl_crystal_description       powder
_cod_data_source_file            ja0c01814_si_003.cif
_cod_data_source_block           ZFNO
_cod_original_cell_volume        324.22(7)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Zn2 Fe1 Nb1 O6 '
_cod_database_code               4134624
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-y, x-y, z '
'-x+y, -x, z '
'-y, -x, z+1/2 '
'-x+y, y, z+1/2 '
'x, x-y, z+1/2 '
'x+2/3, y+1/3, z+1/3 '
'-y+2/3, x-y+1/3, z+1/3 '
'-x+y+2/3, -x+1/3, z+1/3 '
'-y+2/3, -x+1/3, z+5/6 '
'-x+y+2/3, y+1/3, z+5/6 '
'x+2/3, x-y+1/3, z+5/6 '
'x+1/3, y+2/3, z+2/3 '
'-y+1/3, x-y+2/3, z+2/3 '
'-x+y+1/3, -x+2/3, z+2/3 '
'-y+1/3, -x+2/3, z+1/6 '
'-x+y+1/3, y+2/3, z+1/6 '
'x+1/3, x-y+2/3, z+1/6 '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 6 0 0 0.2858(18) 0.1110 2.2(1)
Zn2 Zn 6 0 0 0.2119(4) 0.8890 2.2(1)
Nb1 Nb 6 0 0 0 0.5000 2.4(1)
Fe1 Fe 6 0 0 0 0.5000 2.4(1)
O1 O 18 0 0.300(1) 0.063(5) 0.1110 1.5(4)
O2 O 18 0.3027(17) 0.3469(17) 0.0989(13) 0.8890 1.5(4)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Zn2+ 2
Fe3+ 3
Nb5+ 5
O2- -2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 82.5(1) . . ?
O1 Zn1 O1 84.6(2) . . ?
O1 Zn1 O1 87.7(1) . . ?
O1 Zn1 O1 105.3(1) . . ?
O1 Zn1 O1 162.9(1) . . ?
O1 Fe1 O1 85.21(2) . . ?
O1 Fe1 O1 85.45(1) . . ?
O1 Fe1 O1 91.0(1) . . ?
O1 Fe1 O1 97.72(1) . . ?
O1 Fe1 O1 170.01(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O1 2.60(6) . ?
Fe1 O1 1.785(1) . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2024-10-02T10:28:00+03:00
;
 Removed the '_chemical_name_mineral' data item since it had an incorrect value.
;
