A-Site and B-Site Cation Ordering Induces Polar and Multiferroic Behavior in the Perovskite NaLnNiWO6 (Ln = Y, Dy, Ho, and Yb)
Shankar P N, Ravi; Orlandi, Fabio; Manuel, Pascal; Zhang, Weiguo; Halasyamani, P. Shiv; Sundaresan, Athinarayanan; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01149

data_4003582
_publ_section_title
;
 A-Site and B-Site Cation Ordering Induces Polar and Multiferroic Behavior
 in the Perovskite NaLnNiWO6 (Ln = Y, Dy, Ho, and Yb)
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01149
_journal_year                    2020
_chemical_formula_sum            'Na Ni O6 W Y'
_chemical_formula_weight         450.42542
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.2387(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   5.322633(19)
_cell_length_b                   5.48943(2)
_cell_length_c                   7.74998(2)
_cell_measurement_temperature    300
_cell_volume                     226.4387(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Panalytical
_diffrn_radiation_monochromator  1.540596
_diffrn_radiation_type           "'Cu K\a'"
_diffrn_radiation_wavelength     1.540596
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013130
_pd_meas_2theta_range_max        119.99342
_pd_meas_2theta_range_min        10.01416
_pd_meas_number_of_points        8377
_pd_proc_2theta_range_inc        0.013130
_pd_proc_2theta_range_max        120.0109
_pd_proc_2theta_range_min        10.0317
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        9.4275
_pd_proc_ls_prof_wR_expected     6.3869
_pd_proc_ls_prof_wR_factor       13.1221
_pd_proc_wavelength              1.540596
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.2211
_refine_ls_number_parameters     39
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.8782
_cod_data_source_file            cm0c01149_si_001.cif
_cod_data_source_block           NaYNiWO6
_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_cell_volume        226.4386(14)
_cod_original_formula_sum        'Na Y Ni W O6'
_cod_database_code               4003582
_pd_proc_ls_prof_cr_factor       13.2413
_pd_proc_ls_prof_cwr_factor      16.5600
_pd_proc_ls_prof_cwr_expected    8.0602
_pd_proc_ls_prof_chi2            4.2211
_pd_proc_ls_prof_echi2           4.4313