The Structure of α-Zn4Sb3: Ordering of the Phonon-Glass Thermoelectric Material β-Zn4Sb3
Johanna Nylén; Magnus Andersson; Sven Lidin; Ulrich Häussermann; Journal of the American Chemical Society 126 (2004) 16306–16307; doi:10.1021/ja044980p

data_4113278
_publ_contact_author
;
      Ulrich H\"aussermann
      Department of Inorganic Chemistry
      Stockholm University
      S-10691 Stockholm
      Sweden
;
_publ_contact_author_email       ulrich@inorg.su.se
_publ_contact_author_fax         '046 8 152187'
_publ_contact_author_phone       '046 8 162363'
_publ_section_title
;
 The Structure of \a-Zn4Sb3: Ordering of the Phonon-Glass Thermoelectric
 Material \b-Zn4Sb3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16306
_journal_page_last               16307
_journal_paper_doi               10.1021/ja044980p
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Sb10 Zn13'
_chemical_formula_weight         2067.4
_chemical_name_common            \alpha-Zn4Sb3
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           'triclinic (monoclinic cell)'
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_audit_creation_method           'Jana2000 Version : 23/03/2004'
_cell_angle_alpha                90
_cell_angle_beta                 98.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.536(5)
_cell_length_b                   12.237(2)
_cell_length_c                   10.852(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    150
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     4270.1(13)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10012
_diffrn_reflns_theta_full        19.76
_diffrn_reflns_theta_max         24.02
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    13.348
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   'numerical from shape'
_exptl_crystal_colour            'grey, metallic'
_exptl_crystal_density_diffrn    6.434
_exptl_crystal_F_000             7200
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.10
_refine_diff_density_min         -3.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.35
_refine_ls_goodness_of_fit_ref   4.91
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6132
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.0065
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                5185
_reflns_number_total             6132
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja044980psi20040903_091427.cif
_cod_data_source_block           zn13sb10
_cod_original_cell_volume        4270(1.5)
_cod_original_sg_symbol_Hall     '-I 4bd;2ab;3'
_cod_database_code               4113278