Neutron diffraction studies of the Na-ion battery electrode materials NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3
Yahia, H. Ben; Essehli, R.; Avdeev, M.; Park, J-B.; Sun, Y-K.; Al-Maadeed, M.A.; Belharouak, I.; Journal of Solid State Chemistry 238 (2016) 103–108; doi:10.1016/j.jssc.2016.03.011

data_1561491
_publ_section_title
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 Neutron diffraction studies of the Na-ion battery electrode materials
 NaCoCr2(PO4)3, NaNiCr2(PO4)3, and Na2Ni2Cr(PO4)3
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              103
_journal_page_last               108
_journal_paper_doi               10.1016/j.jssc.2016.03.011
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'Cr Na2 Ni2 O12 P3'
_chemical_formula_weight         500.29
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m a'
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_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
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_cell_length_c                   6.48167(33)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    295
_cell_measurement_theta_max      134.0
_cell_measurement_theta_min      8.0
_cell_volume                     880.15(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Neutron powder diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.4395
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.95
_pd_meas_2theta_range_min        2.75
_pd_phase_name                   ECH0013835_Na2Ni2Cr(PO4)3.cif
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.95
_pd_proc_2theta_range_min        2.75
_pd_proc_info_datetime           2015-11-30T09:17:29
_pd_proc_ls_peak_cutoff          0.00100
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04086
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_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.340
_reflns_d_resolution_low         6.549
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             116
_cod_data_source_file            JSSC-2016-238-103.cif
_cod_data_source_block           ECH0013835_Na2Ni2Cr(PO4)3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (31 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (34 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_cell_volume        880.16(6)
_cod_database_code               1561491