Highly Disordered Crystal Structure and Thermoelectric Properties of Sn3P4
Zaikina, Julia V.; Kovnir, Kirill A.; Sobolev, Alexey N.; Presniakov, Igor A.; Kytin, Vladimir G.; Kulbachinskii, Vladimir A.; Olenev, Andrei V.; Lebedev, Oleg I.; Tendeloo, Gustaaf Van; Dikarev, Evgeny V.; Shevelkov, Andrei V.; Chemistry of Materials 20 (2008) 2476–; doi:10.1021/cm702655g

data_4001104
_publ_section_title
;
 Highly Disordered Crystal Structure and Thermoelectric Properties of
 Sn3P4
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2476
_journal_paper_doi               10.1021/cm702655g
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         Sn3P4.04
_chemical_formula_sum            'P4.04 Sn3'
_chemical_formula_weight         479.95
_chemical_melting_point          ?
_chemical_name_common            'tin phosphide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.4290(6)
_cell_length_b                   4.4290(6)
_cell_length_c                   28.360(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      15.8
_cell_volume                     481.78(14)
_computing_cell_refinement       'CAD4 (Nonius)'
_computing_data_collection       'CAD4 (Nonius)'
_computing_data_reduction        'XCAD7 (P.McArdle, 1999)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD4F'
_diffrn_measurement_method       \w--2\q
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            1430
_diffrn_reflns_theta_full        33.92
_diffrn_reflns_theta_max         33.92
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    12.435
_exptl_absorpt_correction_T_max  0.4362
_exptl_absorpt_correction_T_min  0.3416
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'psi-scan corrections'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    4.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.425
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.267
_refine_ls_extinction_coef       0.0013(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   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                272
_reflns_number_total             289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm702655g-file012.cif
_cod_data_source_block           Sn3P4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 
;
_cod_original_cell_volume        481.78(13)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4001104