Novel laser crystal Lu2TeO6: crystal growth, thermal properties, and spectral analysis
Cao, Tingting; Guo, Feifei; Hu, Fuai; Tao, Xutang; Gao, Zeliang; CrystEngComm 26 (2024) 5953–5959; doi:10.1039/D4CE00780H

data_1572678
_publ_section_title
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 Novel laser crystal Lu2TeO6: crystal growth, thermal properties, and
 spectral analysis
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_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5953
_journal_page_last               5959
_journal_paper_doi               10.1039/D4CE00780H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Lu2 O6 Te'
_chemical_formula_sum            'Lu2 O6 Te'
_chemical_formula_weight         573.54
_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'
_audit_creation_date             2024-07-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.9459(2)
_cell_length_b                   8.9459(2)
_cell_length_c                   5.0618(2)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      38.944
_cell_measurement_theta_min      2.629
_cell_volume                     350.819(18)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5398
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.298
_diffrn_reflns_theta_min         2.629
_exptl_absorpt_coefficient_mu    48.020
_exptl_absorpt_correction_T_max  0.0436
_exptl_absorpt_correction_T_min  0.0029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1702 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.0665.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    8.144
_exptl_crystal_description       block
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         6.826
_refine_diff_density_min         -4.529
_refine_diff_density_rms         1.105
_refine_ls_abs_structure_details
;
 Flack x determined using 480 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_coef       0.126(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0817P)^2^+7.7071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0917
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1138
_reflns_number_total             1143
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00780h2.cif
_cod_data_source_block           20210406chen_czpz1280_0m
_cod_depositor_comments          'Adding full bibliography for 1572678.cif.'
_cod_original_cell_volume        350.82(2)
_cod_database_code               1572678
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.086
_shelx_estimated_absorpt_t_min   0.069
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Lu2) \\sim Ueq, Uanis(Lu1) \\sim Ueq, Uanis(Te2) \\sim Ueq, Uanis(Te1)
\\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
;
_shelx_res_checksum              88021
_shelx_hkl_checksum              83394
_olex2_submission_special_instructions 'No special instructions were received'