LiIn2SbO6: A New Rutile-Related Structure Type with Unique Ion Channels
Flynn, Steven; Sanghvi, Sheel; Nisbet, Matthew L.; Griffith, Kent J.; Zhang, Weiguo; Halasyamani, P. Shiv; Haile, Sossina M.; Poeppelmeier, Kenneth R.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01491

data_4003562
_publ_section_title
;
 LiIn2SbO6: A New Rutile-Related Structure Type with Unique Ion Channels
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01491
_journal_year                    2020
_chemical_formula_moiety         '0.5(In4 O12 Sb2), Li'
_chemical_formula_sum            'In2 Li O6 Sb'
_chemical_formula_weight         454.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0902(4)
_cell_length_b                   5.3328(4)
_cell_length_c                   8.8813(6)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.334
_cell_measurement_theta_min      4.590
_cell_volume                     241.08(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3367
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.335
_diffrn_reflns_theta_min         4.590
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.997
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0599 before and 0.0308 after correction. The Ratio of minimum to maximum transmission is 0.7712. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.259
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.876
_refine_diff_density_min         -2.587
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       0.0523(18)
_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   1.134
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                509
_reflns_number_total             615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01491_si_001.cif
_cod_data_source_block           work2
_cod_database_code               4003562
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.493
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Others
 Fixed Sof: Li1(0.25)
;
_olex2_submission_special_instructions 'No special instructions were received'