A Facilitated Method to Grow Crystals of Cobalt Tellurite Multiferroic Material Co3TeO6
Zhou, Chaoqun; Wang, Luyao; Lei, Xiuyun; Yin, Congling; Liu, Laijun; Guo, Wenbin; CrystEngComm  (2026) –; doi:10.1039/D5CE01122A

data_7251663
_publ_section_title
;
 A facile method to grow crystals of the cobalt tellurite multiferroic
 material Co3TeO6
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2468
_journal_page_last               2472
_journal_paper_doi               10.1039/D5CE01122A
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'Co3 O6 Te'
_chemical_formula_sum            'Co3 O6 Te'
_chemical_formula_weight         400.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2025-08-28
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2024.11.02 svn.r19aeb66f for OlexSys, GUI svn.r7078)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2026-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.102(7)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   14.7610(11)
_cell_length_b                   8.8319(6)
_cell_length_c                   10.3387(8)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.6220
_cell_measurement_theta_min      3.2510
_cell_volume                     1342.49(17)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -17.00  26.00   0.50    0.06    --   -5.61 -99.00 150.00   86
  2  \w    -79.00 -10.00   0.50    0.06    --   -5.61 -38.00  60.00  138
  3  \w    -12.00  38.00   0.50    0.06    --    6.47 -99.00   0.00  100
  4  \w    -32.00   1.00   0.50    0.06    --    6.47 -57.00 -90.00   66
  5  \w    -76.00  11.00   0.50    0.06    --   -5.61 -57.00-180.00  174
  6  \w    -13.00  67.00   0.50    0.06    --   -5.61  38.00   0.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348120000
_diffrn_orient_matrix_UB_12      0.0387247000
_diffrn_orient_matrix_UB_13      -0.0296957000
_diffrn_orient_matrix_UB_21      0.0328326000
_diffrn_orient_matrix_UB_22      -0.0498008000
_diffrn_orient_matrix_UB_23      0.0308819000
_diffrn_orient_matrix_UB_31      -0.0057431000
_diffrn_orient_matrix_UB_32      -0.0497505000
_diffrn_orient_matrix_UB_33      -0.0539743000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1385
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7825
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.821
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    17.327
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    5.943
_exptl_crystal_description       Co3TeO6
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.73
_exptl_crystal_size_min          0.58
_refine_diff_density_max         3.175
_refine_diff_density_min         -3.111
_refine_diff_density_rms         0.730
_refine_ls_extinction_coef       0.00180(19)
_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   1.073
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0600
_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^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1573
_reflns_number_total             1787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce01122a2.cif
_cod_data_source_block           g1_auto
_cod_depositor_comments          'Adding full bibliography for 7251663.cif.'
_cod_database_code               7251663
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Co Te O'
_cell_oxdiff_angle_alpha         89.974(3)
_cell_oxdiff_angle_beta          95.012(3)
_cell_oxdiff_angle_gamma         89.983(3)
_cell_oxdiff_length_a            14.7735(7)
_cell_oxdiff_length_b            8.8285(4)
_cell_oxdiff_length_c            10.3325(3)
_cell_oxdiff_measurement_reflns_used 4934
_cell_oxdiff_volume              1342.49(9)
_diffrn_oxdiff_digest_hkl
;
017a6be7a202f5a7d61ebc7dc8b659f0eebf3b
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O9)
Uanis(O8) = Uanis(O6)
;
_shelx_res_checksum              52166
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.856
_oxdiff_exptl_absorpt_empirical_full_min 0.536