Na-Ni-H Phase Formation at High Pressures and High Temperatures: Hydrido Complexes [NiH<sub>5</sub>]<sup>3-</sup><i>Versus</i> the Perovskite NaNiH<sub>3</sub>.
Spektor, Kristina; Crichton, Wilson A.; Filippov, Stanislav; Klarbring, Johan; Simak, Sergei I.; Fischer, Andreas; Häussermann, Ulrich; ACS omega 5 (2020) 8730–8743; doi:10.1021/acsomega.0c00239

data_4517561
_publ_section_title
;
 Na-Ni-H Phase Formation at High Pressures and High Temperatures: Hydrido
 Complexes [NiH<sub>5</sub>]<sup>3-</sup><i>Versus</i> the Perovskite
 NaNiH<sub>3</sub>.
;
_journal_issue                   15
_journal_name_full               'ACS omega'
_journal_page_first              8730
_journal_page_last               8743
_journal_paper_doi               10.1021/acsomega.0c00239
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'H3 Na Ni'
_chemical_formula_weight         84.7
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.43235(3)
_cell_length_b                   3.43235(3)
_cell_length_c                   3.43235(3)
_cell_measurement_temperature    293
_cell_volume                     40.4366(6)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
'high resolution PXRD diffractomerer at ID22, ESRF'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3544
_exptl_absorpt_coefficient_mu    1.635
_exptl_crystal_density_diffrn    3.4784
_exptl_crystal_F_000             42
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        32.928
_pd_meas_2theta_range_min        0.504
_pd_meas_number_of_points        8107
_pd_proc_2theta_range_inc        0.004
_pd_proc_2theta_range_max        32.928
_pd_proc_2theta_range_min        0.504
_pd_proc_ls_background_function
'Manual background combined with 8 Chebyshev polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Lorentzian
_pd_proc_ls_prof_R_factor        0.0743
_pd_proc_ls_prof_wR_expected     0.0821
_pd_proc_ls_prof_wR_factor       0.1050
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.45
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0403
_refine_ls_shift/su_mean         0.0101
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0351
_refine_ls_wR_factor_gt          0.0351
_cod_data_source_file            ao0c00239_si_006.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

 Adding full bibliography for 4517557--4517561.cif.
;
_cod_original_cell_volume        40.4365(6)
_cod_original_formula_sum        'H3 Na1 Ni1'
_cod_database_code               4517561