#------------------------------------------------------------------------------
#$Date: 2022-09-15 00:26:15 +0200 (Thu 15 de Sep de 2022) $
#$Revision: 277847 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060020.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060020
loop_
_publ_author_name
'Yurij Mozharivskyj'
'Alexandra O. Pecharsky'
'Vitalij K. Pecharsky'
'Gordon J. Miller'
_publ_section_title
;
On the High-Temperature Phase Transition of Gd5Si2Ge2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1021/ja048679k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Gd5 Ge1.95 Si2.05'
_chemical_formula_weight         985.50
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   7.5359(12)
_cell_length_b                   14.847(2)
_cell_length_c                   7.8287(12)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    673(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.74
_cell_volume                     875.9(2)
_diffrn_ambient_temperature      673(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       ?
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3108
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    44.090
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1645
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.035
_refine_ls_extinction_coef       0.00005(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0377
_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/[σ²(Fo²)+(0.0372P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                857
_reflns_number_total             1057
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4060020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.01862(7) 0.59663(5) 0.18127(7) 0.01853(19) Uani 1 1 d . . .
Gd2 Gd 0.32428(7) 0.12233(4) 0.17652(6) 0.01612(18) Uani 1 1 d . . .
Gd3 Gd 0.15622(9) 0.2500 0.51072(9) 0.0161(2) Uani 1 2 d S . .
Ge1 Ge 0.1597(2) 0.04008(13) 0.4690(2) 0.0204(6) Uani 0.572(8) 1 d P . .
Si1 Si 0.1597(2) 0.04008(13) 0.4690(2) 0.0204(6) Uani 0.428(8) 1 d P . .
Ge2 Ge 0.0281(3) 0.2500 0.1068(3) 0.0179(10) Uani 0.381(11) 2 d SP . .
Si2 Si 0.0281(3) 0.2500 0.1068(3) 0.0179(10) Uani 0.619(11) 2 d SP . .
Ge3 Ge 0.2745(3) 0.2500 0.8706(3) 0.0157(9) Uani 0.430(11) 2 d SP . .
Si3 Si 0.2745(3) 0.2500 0.8706(3) 0.0157(9) Uani 0.570(11) 2 d SP . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.0202(3) 0.0185(4) 0.0168(3) 0.0019(2) 0.0023(2) 0.0020(2)
Gd2 0.0199(3) 0.0132(4) 0.0153(3) 0.0001(2) 0.0023(2) 0.0008(2)
Gd3 0.0167(4) 0.0167(5) 0.0148(4) 0.000 0.0005(3) 0.000
Ge1 0.0289(11) 0.0172(11) 0.0151(8) 0.0035(7) -0.0021(7) -0.0031(7)
Si1 0.0289(11) 0.0172(11) 0.0151(8) 0.0035(7) -0.0021(7) -0.0031(7)
Ge2 0.0158(16) 0.0181(19) 0.0198(16) 0.000 -0.0011(10) 0.000
Si2 0.0158(16) 0.0181(19) 0.0198(16) 0.000 -0.0011(10) 0.000
Ge3 0.0173(15) 0.0170(18) 0.0128(12) 0.000 -0.0022(10) 0.000
Si3 0.0173(15) 0.0170(18) 0.0128(12) 0.000 -0.0022(10) 0.000
