#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/32/2223219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223219
loop_
_publ_author_name
'Lam, Robert'
'Mar, Arthur'
_publ_section_title
;
 Titanium germanium antimonide, TiGeSb
;
_journal_coeditor_code           WM2247
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i68
_journal_paper_doi               10.1107/S1600536809031559
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Ti Ge Sb'
_chemical_formula_structural     'Ti Ge Sb'
_chemical_formula_sum            'Ge Sb Ti'
_chemical_formula_weight         242.24
_chemical_name_common            'titanium germanium antimonide'
_chemical_name_systematic
;
titanium germanium antimonide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.7022(5)
_cell_length_b                   3.7022(5)
_cell_length_c                   8.2137(12)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      11.0
_cell_volume                     112.58(3)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.1254
_diffrn_reflns_av_sigmaI/netI    0.0501
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1906
_diffrn_reflns_theta_full        34.79
_diffrn_reflns_theta_max         34.79
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.176
_exptl_absorpt_correction_T_max  0.7176
_exptl_absorpt_correction_T_min  0.1172
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.954
_refine_diff_density_min         -2.529
_refine_ls_extinction_coef       0.038(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0321
_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/[σ²(Fo²)+(0.044P)²+0.3679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                178
_reflns_number_total             181
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2247.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               2223219
_cod_database_fobs_code          2223219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.2500 0.2500 0.24875(16) 0.0054(3) Uani d S 1 . .
Ge Ge 0.7500 0.2500 0.0000 0.0063(3) Uani d S 1 . .
Sb Sb 0.2500 0.2500 0.61556(6) 0.0063(3) Uani d S 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti 0.0060(4) 0.0060(4) 0.0043(6) 0.000 0.000 0.000
Ge 0.0065(4) 0.0065(4) 0.0059(4) 0.000 0.000 0.000
Sb 0.0056(3) 0.0056(3) 0.0076(4) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ge Ti Ge 9_655 1_455 56.69(2) ?
Ge Ti Ge 9_655 9_665 84.35(4) ?
Ge Ti Ge 1_455 9_665 56.69(2) ?
Ge Ti Ge 9_655 . 56.69(2) ?
Ge Ti Ge 1_455 . 84.35(4) ?
Ge Ti Ge 9_665 . 56.69(2) ?
Ge Ti Sb 9_655 9_666 136.65(2) ?
Ge Ti Sb 1_455 9_666 136.65(2) ?
Ge Ti Sb 9_665 9_666 81.574(14) ?
Ge Ti Sb . 9_666 81.574(14) ?
Ge Ti Sb 9_655 9_556 81.574(14) ?
Ge Ti Sb 1_455 9_556 81.574(14) ?
Ge Ti Sb 9_665 9_556 136.65(2) ?
Ge Ti Sb . 9_556 136.65(2) ?
Sb Ti Sb 9_666 9_556 133.88(5) ?
Ge Ti Sb 9_655 9_566 136.65(2) ?
Ge Ti Sb 1_455 9_566 81.574(14) ?
Ge Ti Sb 9_665 9_566 81.574(14) ?
Ge Ti Sb . 9_566 136.65(2) ?
Sb Ti Sb 9_666 9_566 81.17(2) ?
Sb Ti Sb 9_556 9_566 81.17(2) ?
Ge Ti Sb 9_655 9_656 81.574(14) ?
Ge Ti Sb 1_455 9_656 136.65(2) ?
Ge Ti Sb 9_665 9_656 136.65(2) ?
Ge Ti Sb . 9_656 81.574(14) ?
Sb Ti Sb 9_666 9_656 81.17(2) ?
Sb Ti Sb 9_556 9_656 81.17(2) ?
Sb Ti Sb 9_566 9_656 133.88(5) ?
Ge Ti Sb 9_655 . 137.823(19) ?
Ge Ti Sb 1_455 . 137.823(19) ?
Ge Ti Sb 9_665 . 137.823(19) ?
Ge Ti Sb . . 137.823(19) ?
Sb Ti Sb 9_666 . 66.94(3) ?
Sb Ti Sb 9_556 . 66.94(3) ?
Sb Ti Sb 9_566 . 66.94(3) ?
Sb Ti Sb 9_656 . 66.94(3) ?
Ge Ge Ge 9_765 9_655 180.0 ?
Ge Ge Ge 9_765 9_665 90.0 ?
Ge Ge Ge 9_655 9_665 90.0 ?
Ge Ge Ge 9_765 9_755 90.0 ?
Ge Ge Ge 9_655 9_755 90.0 ?
Ge Ge Ge 9_665 9_755 180.0 ?
Ge Ge Ti 9_765 9_655 118.344(11) ?
Ge Ge Ti 9_655 9_655 61.656(11) ?
Ge Ge Ti 9_665 9_655 118.344(11) ?
Ge Ge Ti 9_755 9_655 61.656(11) ?
Ge Ge Ti 9_765 1_655 61.656(11) ?
Ge Ge Ti 9_655 1_655 118.344(11) ?
Ge Ge Ti 9_665 1_655 118.344(11) ?
Ge Ge Ti 9_755 1_655 61.656(11) ?
Ti Ge Ti 9_655 1_655 123.31(2) ?
Ge Ge Ti 9_765 . 118.344(11) ?
Ge Ge Ti 9_655 . 61.656(11) ?
Ge Ge Ti 9_665 . 61.656(11) ?
Ge Ge Ti 9_755 . 118.344(11) ?
Ti Ge Ti 9_655 . 123.31(2) ?
Ti Ge Ti 1_655 . 84.35(4) ?
Ge Ge Ti 9_765 9_665 61.656(11) ?
Ge Ge Ti 9_655 9_665 118.344(11) ?
Ge Ge Ti 9_665 9_665 61.656(11) ?
Ge Ge Ti 9_755 9_665 118.344(11) ?
Ti Ge Ti 9_655 9_665 84.35(4) ?
Ti Ge Ti 1_655 9_665 123.31(2) ?
Ti Ge Ti . 9_665 123.31(2) ?
Ti Sb Ti 9_666 9_556 133.88(5) ?
Ti Sb Ti 9_666 9_566 81.17(2) ?
Ti Sb Ti 9_556 9_566 81.17(2) ?
Ti Sb Ti 9_666 9_656 81.17(2) ?
Ti Sb Ti 9_556 9_656 81.17(2) ?
Ti Sb Ti 9_566 9_656 133.88(5) ?
Ti Sb Ti 9_666 . 113.06(3) ?
Ti Sb Ti 9_556 . 113.06(3) ?
Ti Sb Ti 9_566 . 113.06(3) ?
Ti Sb Ti 9_656 . 113.06(3) ?
Ti Sb Sb 9_666 9_556 167.11(4) ?
Ti Sb Sb 9_556 9_556 59.01(3) ?
Ti Sb Sb 9_566 9_556 103.295(14) ?
Ti Sb Sb 9_656 9_556 103.295(14) ?
Ti Sb Sb . 9_556 54.051(16) ?
Ti Sb Sb 9_666 9_666 59.01(3) ?
Ti Sb Sb 9_556 9_666 167.11(4) ?
Ti Sb Sb 9_566 9_666 103.295(14) ?
Ti Sb Sb 9_656 9_666 103.295(14) ?
Ti Sb Sb . 9_666 54.051(16) ?
Sb Sb Sb 9_556 9_666 108.10(3) ?
Ti Sb Sb 9_666 9_656 103.295(14) ?
Ti Sb Sb 9_556 9_656 103.295(14) ?
Ti Sb Sb 9_566 9_656 167.11(4) ?
Ti Sb Sb 9_656 9_656 59.01(3) ?
Ti Sb Sb . 9_656 54.051(16) ?
Sb Sb Sb 9_556 9_656 69.840(16) ?
Sb Sb Sb 9_666 9_656 69.840(16) ?
Ti Sb Sb 9_666 9_566 103.295(14) ?
Ti Sb Sb 9_556 9_566 103.295(14) ?
Ti Sb Sb 9_566 9_566 59.01(3) ?
Ti Sb Sb 9_656 9_566 167.11(4) ?
Ti Sb Sb . 9_566 54.051(16) ?
Sb Sb Sb 9_556 9_566 69.840(16) ?
Sb Sb Sb 9_666 9_566 69.840(16) ?
Sb Sb Sb 9_656 9_566 108.10(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti Ge 9_655 2.7570(10) ?
Ti Ge 1_455 2.7570(10) ?
Ti Ge 9_665 2.7570(10) ?
Ti Ge . 2.7570(10) yes
Ti Sb 9_666 2.8452(7) ?
Ti Sb 9_556 2.8452(7) yes
Ti Sb 9_566 2.8452(7) ?
Ti Sb 9_656 2.8452(7) ?
Ti Sb . 3.0129(14) yes
Ge Ge 9_765 2.6179(4) ?
Ge Ge 9_655 2.6179(4) yes
Ge Ge 9_665 2.6179(4) ?
Ge Ge 9_755 2.6179(3) ?
Ge Ti 9_655 2.7570(10) ?
Ge Ti 1_655 2.7570(10) ?
Ge Ti 9_665 2.7570(10) ?
Sb Ti 9_666 2.8452(7) ?
Sb Ti 9_556 2.8452(7) ?
Sb Ti 9_566 2.8452(7) ?
Sb Ti 9_656 2.8452(7) ?
Sb Sb 9_556 3.2337(7) ?
Sb Sb 9_666 3.2337(7) ?
Sb Sb 9_656 3.2337(7) ?
Sb Sb 9_566 3.2337(7) ?
