Crystal structure of trinickel tin ditelluride, Ni~3-x~SnTe~2~ (x = 0.13)
Deiseroth, Hans-Jörg; Spirovski, Filip; Reiner, Christof; Schlosser, Marc; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 169–170; doi:

data_8102972
_publ_section_title
;
Crystal structure of trinickel tin ditelluride, Ni~3-x~SnTe~2~ (x 
= 0.13)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              169
_journal_page_last               170
_journal_volume                  222
_journal_year                    2007
_chemical_formula_sum            'Ni3 Sn Te2'
_chemical_formula_weight         550.02
_chemical_name_systematic
;
trinickel tin ditelluride
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   3.9965(4)
_cell_length_b                   3.9965(4)
_cell_length_c                   15.820(2)
_cell_measurement_reflns_used    2963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      5.1
_cell_volume                     218.82(4)
_computing_cell_refinement       STOE-IPDS
_computing_data_collection       'STOE-IPDS (STOE & Cie, 1999)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Stoe IPDS 1'
_diffrn_measurement_method       phi
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2581
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         5.16
_exptl_absorpt_coefficient_mu    31.203
_exptl_absorpt_correction_T_max  0.3681
_exptl_absorpt_correction_T_min  0.0062
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Prior the numerical absorption correction, the
crystal shape and dimensions were optimized on
the basis of equivalent reflections by means of the
Stoe X-Shape program [2].
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.109
_refine_diff_density_min         -2.235
_refine_diff_density_rms         0.553
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.5964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                148
_reflns_number_total             175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409922.cff
_cod_data_source_block           Ni3SnTe2
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               8102972