Resistivity and piezoelectric properties of Ca3TaGa1.5Al1.5Si2O14 single crystals for high temperature sensors
Fu, Xiuwei; Víllora, Encarnación G.; Matsushita, Yoshitaka; Kitanaka, Yuuki; Noguchi, Yuji; Miyayama, Masaru; Shimamura, Kiyoshi; Ohashi, Naoki; RSC Advances 7 (2017) 56697–; doi:10.1039/C7RA11926G

data_7229761
_publ_section_title
;
 Resistivity and piezoelectric properties of Ca3TaGa1.5Al1.5Si2O14 single
 crystals for high temperature sensors
;
_journal_issue                   89
_journal_name_full               'RSC Advances'
_journal_page_first              56697
_journal_paper_doi               10.1039/C7RA11926G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'Al1.5 Ca3 Ga1.5 O14 Si2 Ta'
_chemical_formula_weight         726.42
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   8.0801(6)
_cell_length_b                   8.0801(6)
_cell_length_c                   4.9553(4)
_cell_measurement_reflns_used    6511
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.06
_cell_measurement_theta_min      2.91
_cell_volume                     280.18(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_collection       'CrystalClear (Rigaku, 1997--2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 1997--2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device
;
Rigaku AFC11 Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5938
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.053
_diffrn_reflns_theta_min         2.911
_exptl_absorpt_coefficient_mu    15.129
_exptl_absorpt_correction_T_max  0.5055
_exptl_absorpt_correction_T_min  0.2586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    4.305
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             339
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.044
_refine_diff_density_max         4.046
_refine_diff_density_min         -3.012
_refine_diff_density_rms         0.687
_refine_ls_abs_structure_details
;
 Flack x determined using 673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(5)
_refine_ls_extinction_coef       0.128(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0305P)^2^+0.0430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                1605
_reflns_number_total             1606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra11926g1.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        280.18(5)
_cod_original_formula_sum        'Al1.50 Ca3 Ga1.50 O14 Si2 Ta'
_cod_database_code               7229761
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.556
_shelx_res_checksum              23800
_shelx_hkl_checksum              88228