Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba~2~ZnP~2~
Balvanz, Adam; Baranets, Sviatoslav; Bobev, Svilen; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620010827

data_2022224
_publ_section_title
;
 Synthesis, structural characterization, and electronic structure of the
 novel Zintl phase Ba~2~ZnP~2~
;
_journal_coeditor_code           OV3142
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620010827
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Ba2 Zn P2'
_chemical_formula_moiety         'Ba2 P2 Zn'
_chemical_formula_sum            'Ba2 P2 Zn'
_chemical_formula_weight         401.99
_chemical_name_systematic
;
Dibarium zinc diphosphide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.756(4)
_cell_length_b                   13.108(8)
_cell_length_c                   6.385(4)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.11
_cell_volume                     565.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014) and OLEX2 (Dolomanov <i>et al.</i>,
2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3529
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_min         3.108
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.380
_exptl_absorpt_correction_T_max  0.3357
_exptl_absorpt_correction_T_min  0.2489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.722
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.862
_refine_ls_extinction_coef       0.00142(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0357
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                396
_reflns_number_total             437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3142sup1.cif
_cod_data_source_block           I
_cod_database_code               2022224
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.600
_shelx_hkl_checksum              87753
_shelx_res_checksum              64742
_cod_database_fobs_code 2022224