Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X-ray diffraction study.
Aziz, Fiza; Paszkowicz, Wojciech; Minikayev, Roman; Martin, Christine; Kozlowski, Miroslaw; Teisseyre, Henryk; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) 715–723; doi:10.1107/S2052520624006966

data_2312728
_publ_section_title
;
 Crystal structure of nickel orthovanadate
 (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299&#x2005;(3)&#x2005;K and
 1323&#x2005;(8)&#x2005;K: an X-ray diffraction study.
;
_journal_issue                   6
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              715
_journal_page_last               723
_journal_paper_doi               10.1107/S2052520624006966
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'Ni3 O8 V2'
_chemical_formula_weight         406.0082
_chemical_name_mineral           Ni3V2O8
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.02077(7)
_cell_length_b                   11.48838(13)
_cell_length_c                   8.32611(9)
_cell_measurement_temperature    1323
_cell_volume                     575.908(11)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      1323
_diffrn_measurement_device_type  'X-Ray tube'
_diffrn_radiation_type           'Cu K\a~1~~2~'
_diffrn_radiation_wavelength     1.54060
_exptl_crystal_density_diffrn    4.682
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        139.97948
_pd_meas_2theta_range_min        14.04336
_pd_meas_number_of_points        7537
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        139.9795
_pd_proc_2theta_range_min        14.0434
_pd_proc_ls_prof_R_factor        5.0817
_pd_proc_ls_prof_wR_expected     5.0110
_pd_proc_ls_prof_wR_factor       6.4138
_pd_proc_wavelength              1.54060
_refine_ls_goodness_of_fit_all   1.65
_refine_ls_number_parameters     30
_refine_ls_number_reflns         614
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            11.4969
_cod_data_source_file            dk5132sup1.cif
_cod_data_source_block           Ni3V2O8_2
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__pd_meas_number_of_points' was replaced with
'_pd_meas_number_of_points'.

Automatic conversion script
Id: cif_correct_tags 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        575.907(11)
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               2312728
_pd_proc_ls_prof_chi2            1.6383
_pd_proc_ls_prof_echi2           1.6474
_cod_database_fobs_code 2312728