Undulated oxo-centered layers in PbLn3O4(VO4) (Ln= La and Nd) and relationship with Nd4O4(GeO4)
Colmont, Marie; Mentré, Olivier; Henry, Natacha; Pautrat, Alain; Leclercq, Bastien; Capet, Frédéric; Djelal, Nora; Roussel, Pascal; Journal of Solid State Chemistry 260 (2018) 101–105; doi:10.1016/j.jssc.2018.01.016

data_1561192
_publ_section_title
;
 Undulated oxo-centered layers in PbLn3O4(VO4) (Ln= La and Nd) and
 relationship with Nd4O4(GeO4)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              101
_journal_page_last               105
_journal_paper_doi               10.1016/j.jssc.2018.01.016
_journal_volume                  260
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_sum            'La3 O8 Pb V'
_chemical_formula_weight         802.8
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8858(4)
_cell_length_b                   17.9380(12)
_cell_length_c                   7.9079(5)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.155
_cell_measurement_theta_min      2.270
_cell_volume                     834.91(10)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22722
_diffrn_reflns_theta_full        39.08
_diffrn_reflns_theta_max         40.24
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    36.2
_exptl_absorpt_correction_T_max  0.7485
_exptl_absorpt_correction_T_min  0.4725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    6.387
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.023
_refine_diff_density_max         2.25
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.53
_refine_ls_goodness_of_fit_ref   1.48
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.0159
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0248
_refine_ls_wR_factor_ref         0.0252
_reflns_number_gt                1306
_reflns_number_total             1430
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2018-260-101.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 built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-C -2x;-2yc;-2zc'
_cod_original_formula_sum        'La3 O8 Pb1 V1'
_cod_database_code               1561192