Perovskite-Type CuNbO3 Exhibiting Unusual Noncollinear Ferrielectric to Collinear Ferroelectric Dipole Order Transition
Fukuda, Masayuki; Yamada, Ikuya; Murata, Hidenobu; Hojo, Hajime; Hernandez, Olivier J.; Ritter, Clemens; Tanaka, Katsuhisa; Fujita, Koji; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c00444

data_4003574
_publ_section_title
;
 Perovskite-Type CuNbO3 Exhibiting Unusual Noncollinear Ferrielectric to
 Collinear Ferroelectric Dipole Order Transition
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c00444
_journal_year                    2020
_chemical_formula_moiety         'Cu Nb O3'
_chemical_formula_sum            'Cu Nb O3'
_chemical_formula_weight         204.45
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.6924(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.54535(4)
_cell_length_b                   5.21029(3)
_cell_length_c                   7.67491(6)
_cell_measurement_temperature    300
_cell_volume                     221.007(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_exptl_crystal_description       prism
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3200
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.9765
_pd_proc_2theta_range_min        0.0265
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.6002
_pd_proc_ls_prof_wR_expected     2.5392
_pd_proc_ls_prof_wR_factor       3.2295
_pd_proc_number_of_points        3007
_pd_proc_wavelength              1.594000
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.27185
_refine_ls_number_parameters     53
_refine_ls_number_reflns         458
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6644
_cod_data_source_file            cm0c00444_si_002.cif
_cod_data_source_block           CuNbO3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               4003574
_pd_proc_ls_prof_cr_factor       12.3995
_pd_proc_ls_prof_cwr_factor      10.3372
_pd_proc_ls_prof_cwr_expected    8.1276
_pd_proc_ls_prof_chi2            1.6176
_pd_proc_ls_prof_echi2           1.6229