Czochralski growth and characterization of TbxGd1−xScO3 and TbxDy1−xScO3 solid-solution single crystals
Guguschev, C.; Hidde, J.; Gesing, T. M.; Gogolin, M.; Klimm, D.; CrystEngComm 20 (2018) 2868–; doi:10.1039/C8CE00335A

data_7230566
_publ_section_title
;
 Czochralski growth and characterization of TbxGd1&#x2212;xScO3 and
 TbxDy1&#x2212;xScO3 solid-solution single crystals
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2868
_journal_paper_doi               10.1039/C8CE00335A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'Dy O6 Sc2 Tb'
_chemical_formula_weight         507.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.72409(5)
_cell_length_b                   7.91013(8)
_cell_length_c                   5.45235(6)
_cell_measurement_temperature    302(2)
_cell_volume                     246.873(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            46291
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.434
_diffrn_reflns_theta_min         4.540
_exptl_absorpt_coefficient_mu    31.689
_exptl_crystal_density_diffrn    6.825
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.113
_refine_diff_density_max         3.421
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.1456(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.373
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.373
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0167
_refine_ls_shift/su_max          1.976
_refine_ls_shift/su_mean         0.224
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+0.4795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1035
_reflns_number_total             1088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00335a1.cif
_cod_data_source_block           TbDyScO3
_cod_depositor_comments          'Adding full bibliography for 7230566.cif.'
_cod_original_cell_volume        246.870(7)
_cod_database_code               7230566
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.091
_shelx_estimated_absorpt_t_max   0.124
_shelx_res_checksum              20751
_shelx_hkl_checksum              12543