#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/81/2218123.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_2218123
loop_
_publ_author_name
'Jang, Gyung-Joo'
'Yun, Hoseop'
_publ_section_title
;
 Hafnium germanium telluride
;
_journal_coeditor_code           GW2040
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_paper_doi               10.1107/S1600536808011380
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Hf Ge Te4'
_chemical_formula_sum            'Ge Hf Te4'
_chemical_formula_weight         761.48
_chemical_name_systematic
;
hafnium germanium telluride, HfGeTe₄
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.97951(17)
_cell_length_b                   15.9530(7)
_cell_length_c                   10.9731(7)
_cell_measurement_reflns_used    3229
_cell_measurement_temperature    290.0(10)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.15
_cell_volume                     696.63(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2006)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2006)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3348
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    35.497
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            metallic_silver
_exptl_crystal_density_diffrn    7.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.549
_refine_diff_density_min         -2.002
_refine_ls_abs_structure_details 'Flack (1983), 431 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(14)
_refine_ls_extinction_coef       0.00231(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         910
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                878
_reflns_number_total             910
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gw2040.cif
_cod_data_source_block           I
_cod_database_code               2218123
_cod_database_fobs_code          2218123
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
Hf Hf 0.0000 0.65202(3) 0.22820(5) 0.01067(17) Uani d S 1
Ge Ge 0.0000 0.22772(8) 0.53878(13) 0.0113(3) Uani d S 1
Te Te1 0.0000 0.01673(5) 0.25689(9) 0.0129(2) Uani d S 1
Te Te2 0.0000 0.10126(5) 0.03966(9) 0.0126(2) Uani d S 1
Te Te3 0.0000 0.27773(5) 0.30414(8) 0.0102(2) Uani d S 1
Te Te4 0.0000 0.38127(5) 0.00017(8) 0.0106(2) 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
Hf 0.0113(3) 0.0107(3) 0.0100(3) 0 0 0.0000(2)
Ge 0.0118(6) 0.0112(7) 0.0108(8) 0 0 0.0012(6)
Te1 0.0140(4) 0.0100(4) 0.0147(5) 0 0 0.0008(4)
Te2 0.0142(4) 0.0130(4) 0.0106(5) 0 0 -0.0012(4)
Te3 0.0116(3) 0.0093(4) 0.0097(4) 0 0 -0.0010(3)
Te4 0.0118(4) 0.0087(4) 0.0111(5) 0 0 0.0002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.583 6.1852 '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'
Te Te -0.5308 1.6751 '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 Hf Te3 2_564 5 75.29(3) ?
Ge Hf Te3 2_564 5_455 75.29(3) ?
Te3 Hf Te3 5 5_455 84.99(3) ?
Ge Hf Te1 2_564 5_455 125.04(3) ?
Te3 Hf Te1 5 5_455 157.35(3) ?
Te3 Hf Te1 5_455 5_455 90.704(18) ?
Ge Hf Te1 2_564 5 125.04(3) ?
Te3 Hf Te1 5 5 90.704(18) ?
Te3 Hf Te1 5_455 5 157.35(3) ?
Te1 Hf Te1 5_455 5 84.75(3) ?
Ge Hf Te2 2_564 5_455 71.00(3) ?
Te3 Hf Te2 5 5_455 146.29(3) ?
Te3 Hf Te2 5_455 5_455 86.01(2) ?
Te1 Hf Te2 5_455 5_455 54.96(3) ?
Te1 Hf Te2 5 5_455 108.97(3) ?
Ge Hf Te2 2_564 5 71.00(3) ?
Te3 Hf Te2 5 5 86.01(2) ?
Te3 Hf Te2 5_455 5 146.29(3) ?
Te1 Hf Te2 5_455 5 108.97(3) ?
Te1 Hf Te2 5 5 54.96(3) ?
Te2 Hf Te2 5_455 5 83.69(3) ?
Ge Hf Te4 2_564 2_565 147.38(4) ?
Te3 Hf Te4 5 2_565 80.84(2) ?
Te3 Hf Te4 5_455 2_565 80.84(2) ?
Te1 Hf Te4 5_455 2_565 76.52(3) ?
Te1 Hf Te4 5 2_565 76.52(3) ?
Te2 Hf Te4 5_455 2_565 129.45(2) ?
Te2 Hf Te4 5 2_565 129.45(2) ?
Te4 Ge Te4 6_455 6 96.07(5) y
Te4 Ge Te3 6_455 . 92.35(4) y
Te4 Ge Te3 6 . 92.35(4) ?
Te4 Ge Hf 6_455 2_565 123.85(4) y
Te4 Ge Hf 6 2_565 123.85(4) ?
Te3 Ge Hf . 2_565 120.07(5) y
Te2 Te1 Hf . 5_545 63.08(2) ?
Te2 Te1 Hf . 5_445 63.08(2) ?
Hf Te1 Hf 5_545 5_445 84.75(3) ?
Te1 Te2 Hf . 5_545 61.96(2) ?
Te1 Te2 Hf . 5_445 61.96(2) ?
Hf Te2 Hf 5_545 5_445 83.69(3) ?
Ge Te3 Hf . 5_445 93.94(3) ?
Ge Te3 Hf . 5_545 93.94(3) ?
Hf Te3 Hf 5_445 5_545 84.99(3) ?
Ge Te4 Ge 6_454 6_554 96.07(5) ?
Ge Te4 Hf 6_454 2_564 92.41(4) ?
Ge Te4 Hf 6_554 2_564 92.41(4) ?
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
Hf Ge 2_564 2.8286(15) y
Hf Te3 5 2.9454(8) y
Hf Te3 5_455 2.9454(8) y
Hf Te1 5_455 2.9524(7) y
Hf Te1 5 2.9524(7) y
Hf Te2 5_455 2.9825(8) y
Hf Te2 5 2.9825(8) y
Hf Te4 2_565 3.0312(11) y
Ge Te4 6_455 2.6761(10) y
Ge Te4 6 2.6761(10) y
Ge Te3 . 2.6955(17) y
Ge Hf 2_565 2.8286(15) ?
Te1 Te2 . 2.7387(13) y
Te1 Hf 5_545 2.9524(7) ?
Te1 Hf 5_445 2.9524(7) ?
Te2 Hf 5_545 2.9825(8) ?
Te2 Hf 5_445 2.9825(8) ?
Te3 Hf 5_445 2.9454(8) ?
Te3 Hf 5_545 2.9454(8) ?
Te4 Ge 6_454 2.6761(10) ?
Te4 Ge 6_554 2.6761(10) ?
Te4 Hf 2_564 3.0312(11) ?
