Fast Lithium Ion Conduction in Li2SnS3: Synthesis, Physicochemical Characterization, and Electronic Structure
Brant, Jacilynn A.; Massi, Danielle M.; Holzwarth, N. A. W.; MacNeil, Joseph H.; Douvalis, Alexios P.; Bakas, Thomas; Martin, Steve W.; Gross, Michael D.; Aitken, Jennifer A.; Chemistry of Materials 27 (2015) 189–; doi:10.1021/cm5037524

data_4002128
_publ_section_title
;
 Fast Lithium Ion Conduction in Li2SnS3: Synthesis, Physicochemical
 Characterization, and Electronic Structure
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              189
_journal_paper_doi               10.1021/cm5037524
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'Li2 S3 Sn'
_chemical_formula_weight         228.75
_chemical_name_common            'Lithium Tin Sulfide'
_chemical_name_systematic        'Lithium Tin Sulfide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_cell_measurement_temperature    296(2)
_cell_volume                     866.65(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean NA
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_theta_min         3.33
_diffrn_standards_decay_%        NA
_diffrn_standards_interval_count NA
_diffrn_standards_interval_time  NA
_diffrn_standards_number         NA
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.506
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
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_refine_ls_extinction_coef       0.00190(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0131
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0302
_reflns_number_gt                834
_reflns_number_total             969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5037524_si_001.cif
_cod_data_source_block           2dm92_50_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4002128.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4002128