Crystal structure of barium oxonitridophosphate, Ba3P6O6N8
Stefan J. Sedlmaier; Daniel Weber; Wolfgang Schnick; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 1–; doi:

data_8103305
_publ_contact_author
;
 Prof. Dr. Wolfgang Schnick
 Department Chemie
 Ludwig-Maximilians-Universit\"at M\"unchen
 Butenandtstr. 5-13 (D)
 D-81377 Munich, Germany
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_publ_section_title
;
 Crystal structure of barium oxonitridophosphate, Ba3P6O6N8
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         Ba3P6O6N8
_chemical_formula_sum            'Ba3 N8 O6 P6'
_chemical_formula_weight         805.884
_chemical_name_common            'Barium oxonitridophosphate'
_chemical_name_systematic
; 
Barium oxonitridophosphate 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_audit_creation_method           'TOPAS ACADEMIC 4.1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   7.402270(89)
_cell_length_b                   7.402270(89)
_cell_length_c                   6.31436(11)
_cell_volume                     299.633(7)
_computing_molecular_graphics    'Diamond 3.1b'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_type            'linear PSD'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  Ge-111
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    10.6
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
capillary absorption correction taking the capillary diameter
and the linear absorption coefficient into account
;
_exptl_crystal_density_diffrn    4.466(1)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_F_000             362
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        60
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        5800
_pd_proc_info_excluded_regions
;
from 16.22 to 16.51 2 theta
;
_pd_proc_ls_prof_R_factor        0.04110
_pd_proc_ls_prof_wR_factor       0.05382
_pd_proc_number_of_points        5800
_refine_ls_goodness_of_fit_all   1.047
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     68
_refine_ls_R_Fsqd_factor         0.00825
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.70464
_reflns_d_resolution_low         6.41055
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -10
_reflns_limit_l_max              8
_reflns_limit_l_min              -8
_reflns_number_total             604
_cod_data_source_file            710077.cff
_cod_data_source_block           Ba3P6O6N8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        299.633(9)
_cod_original_formula_sum        Ba3P6O6N8
_cod_database_code               8103305
_publ_section_acknowledgments
;
We gratefully acknowledge financial support that was granted by the
&#x201C;Deutsche Forschungsgemeinschaft&#x201D; (DFG) and 
&#x201C;Fonds der Chemischen Industrie&#x201D; (FCI) 
(scholarship for S. J. Sedlmaier).
;
_pd_proc_ls_prof_r_expected      0.05143