Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)
Wölfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 69 (2013) 137–144; doi:10.1107/S2052519213003126

data_2310746
_publ_section_title
;
 Anisotropic thermal expansion of La(n)(Ti,Fe)(n)O(3n + 2) (n = 5 and 6)
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           BP5048
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              137
_journal_page_last               144
_journal_paper_doi               10.1107/S2052519213003126
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'Fe0.571 La3.429 O11.429 Ti2.858'
_chemical_formula_weight         827.9
_space_group_IT_number           14
_space_group_ssg_name            X21/b(\a\b0)00
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc (-1/4*x+1/2*z,1/2*x,y)'
_symmetry_space_group_name_H-M   'P 1 21/c 1 (2*c,2*a+c,b)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.044(17)
_cell_formula_units_Z            1
_cell_length_a                   7.8367(18)
_cell_length_b                   5.2775(14)
_cell_length_c                   5.5561(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    295
_cell_modulation_dimension       1
_cell_volume                     229.79(11)
_diffrn_ambient_temperature      295
_diffrn_detector                 'MarResearch Mar345'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.87
_diffrn_measurement_device       'Image-Plate diffractometer'
_diffrn_measurement_device_type  'MarResearch Mar345dtb'
_diffrn_measurement_method       'Rotating, \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_index_m_1_max 7
_diffrn_reflns_limit_index_m_1_min -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            37403
_diffrn_reflns_theta_full        33.79
_diffrn_reflns_theta_max         39.35
_diffrn_reflns_theta_min         2.21
_diffrn_source_current           75
_diffrn_source_voltage           55
_exptl_absorpt_coefficient_mu    18.861
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.3670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version2008/1)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    5.9807
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             367
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.28
_refine_ls_goodness_of_fit_ref   3.23
_refine_ls_number_constraints    8
_refine_ls_number_parameters     161
_refine_ls_number_reflns         12067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.0026
_refine_ls_shift/su_mean         0.0005
_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          0.0893
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                11548
_reflns_number_total             12067
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bp5048sup1.cif
_cod_data_source_block           n6_295K
_cod_database_code               2310746
_jana_cell_commen_supercell_matrix_1_1 1
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 14
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0.018