High-Pressure Synthesis ofA-Site Ordered Double Perovskite CaMnTi2O6and Ferroelectricity Driven by Coupling ofA-Site Ordering and the Second-Order Jahn‒Teller Effect
Aimi, Akihisa; Mori, Daisuke; Hiraki, Ko-ichi; Takahashi, Toshihiro; Shan, Yue Jin; Shirako, Yuichi; Zhou, Jianshi; Inaguma, Yoshiyuki; Chemistry of Materials 26 (2014) 2601–; doi:10.1021/cm500016z

data_4001940
_publ_section_title
;
 High-Pressure Synthesis ofA-Site Ordered Double Perovskite CaMnTi2O6and
 Ferroelectricity Driven by Coupling ofA-Site Ordering and the
 Second-Order Jahn--Teller Effect
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2601
_journal_paper_doi               10.1021/cm500016z
_journal_volume                  26
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_sum            'Ca Mn O6 Ti2'
_chemical_formula_weight         286.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           105
_symmetry_space_group_name_Hall  'P 4c -2'
_symmetry_space_group_name_H-M   'P 42 m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-03T17:01:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5376(7)
_cell_length_b                   7.5376(7)
_cell_length_c                   7.6002(12)
_cell_measurement_temperature    293(2)
_cell_volume                     431.81(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4688
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.7
_exptl_absorpt_coefficient_mu    7.619
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5918
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    4.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_coef       0.0049(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.279
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+1.2232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                564
_reflns_number_total             603
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm500016z_si_002.cif
_cod_data_source_block           mncati2o6
_cod_depositor_comments          'Adding full bibliography for 4001940.cif.'
_cod_database_code               4001940