The New Mixed Lithium Tantalum Phosphide Li~8{-~<i>x</i>}Ta~<i>x~</i>P~4~ (<i>x</i> = 0.5)
Monconduit, Laure; Belin, Claude; Tillard, Monique; Acta Crystallographica Section C 54 (1998) IUC9800014–; doi:10.1107/S0108270198099740

data_2007270
_publ_section_title
;
 The New Mixed Lithium Tantalum Phosphide
 Li~8{-~<i>x</i>}Ta~<i>x~</i>P~4~ (<i>x</i> = 0.5)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800014
_journal_paper_doi               10.1107/S0108270198099740
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Li7.50 Ta0.50 P4 '
_chemical_formula_sum            'Li7.5 P4 Ta0.5'
_chemical_formula_weight         266.40
_chemical_name_common            'lithium tantalum phosphide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   5.9990(10)
_cell_length_b                   5.9990(10)
_cell_length_c                   5.9990(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      13.70
_cell_volume                     215.89(6)
_computing_cell_refinement       'CAD4 software (Enraf Nonius, 1989)'
_computing_data_collection       'CAD4 software (Enraf Nonius, 1989)'
_computing_data_reduction        'own program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.313
_diffrn_measured_fraction_theta_max 0.313
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            225
_diffrn_reflns_theta_full        34.41
_diffrn_reflns_theta_max         34.41
_diffrn_reflns_theta_min         5.89
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.976
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type
'Psi-scan, own version (Rigoult et al., 1979)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'nearly spherical'
_exptl_crystal_F_000             119
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         40
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0000P)^2^+0.5997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                40
_reflns_number_total             40
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qb0037.cif
_cod_data_source_block           LiTaP
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5997P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.5997P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Li7.50 Ta0.50 P4 '
_cod_database_code               2007270