Nanoindentation, High-Temperature Behavior, and Crystallographic/Spectroscopic Characterization of the High-Refractive-Index Materials TiTa2O7 and TiNb2O7.
Perfler, Lukas; Kahlenberg, Volker; Wikete, Christoph; Schmidmair, Daniela; Tribus, Martina; Kaindl, Reinhard; Inorganic chemistry 54 (2015) 6836–6848; doi:10.1021/acs.inorgchem.5b00733

data_4343510
_publ_section_title
;
 Nanoindentation, High-Temperature Behavior, and
 Crystallographic/Spectroscopic Characterization of the
 High-Refractive-Index Materials TiTa2O7 and TiNb2O7.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6836
_journal_page_last               6848
_journal_paper_doi               10.1021/acs.inorgchem.5b00733
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'O7 Ta2 Ti'
_chemical_formula_weight         521.8
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2015-03-23T17:21:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.135(7)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.6624(12)
_cell_length_b                   3.8012(3)
_cell_length_c                   11.8290(9)
_cell_measurement_reflns_used    1515
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.008
_cell_measurement_theta_min      3.741
_cell_volume                     790.99(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.9915
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      -0.0159001
_diffrn_orient_matrix_UB_12      -0.1625385
_diffrn_orient_matrix_UB_13      -0.019693
_diffrn_orient_matrix_UB_21      0.0108311
_diffrn_orient_matrix_UB_22      0.0366255
_diffrn_orient_matrix_UB_23      -0.0550986
_diffrn_orient_matrix_UB_31      0.0354383
_diffrn_orient_matrix_UB_32      -0.0840824
_diffrn_orient_matrix_UB_33      0.0141089
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2831
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         29.3948
_diffrn_reflns_theta_min         3.4585
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    42.848
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    6.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.2745
_exptl_crystal_size_mid          0.1102
_exptl_crystal_size_min          0.0477
_refine_diff_density_max         2.902
_refine_diff_density_min         -3.195
_refine_diff_density_rms         0.505
_refine_ls_extinction_coef       0.00380(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                982
_reflns_number_total             1090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00733_si_003.cif
_cod_data_source_block           ta2tio7_xx3_new3_abs
_cod_depositor_comments
'Adding full bibliography for 4343509--4343510.cif.'
_cod_database_code               4343510