A phase width for CaGaSn. Crystal structure of mixed intermetallic Ca4Ga4+xSn4−x and SmGaxSn3−x, stability, geometry and electronic structure
Tillard, Monique; Journal of Solid State Chemistry 242 (2016) 63–70; doi:10.1016/j.jssc.2016.07.018

data_1561383
_publ_section_title
;
 A phase width for CaGaSn. Crystal structure of mixed intermetallic
 Ca4Ga4+xSn4&#x2212;x and SmGaxSn3&#x2212;x, stability, geometry and
 electronic structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              63
_journal_page_last               70
_journal_paper_doi               10.1016/j.jssc.2016.07.018
_journal_volume                  242
_journal_year                    2016
_chemical_formula_sum            'Ca Ga1.14 Sn0.86'
_chemical_formula_weight         221.65
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.4233(9)
_cell_length_b                   4.4233(9)
_cell_length_c                   17.601(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.877
_cell_measurement_theta_min      2.314
_cell_volume                     298.24(15)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            742
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.877
_diffrn_reflns_theta_min         2.314
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.941
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'correction uses the indexed faces'
_exptl_crystal_colour            'shiny grey'
_exptl_crystal_density_diffrn    4.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular platelet'
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.600
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.320
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0553P)^2^+2.4400P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                158
_reflns_number_total             204
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-242-63.cif
_cod_data_source_block           1
_cod_original_cell_volume        298.24(17)
_cod_database_code               1561383
_shelx_estimated_absorpt_t_min   0.253
_shelx_estimated_absorpt_t_max   0.451
_shelxl_version_number           2013-2
_shelx_res_checksum              12986
_shelx_hkl_checksum              1302