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#$Date: 2021-06-18 11:38:45 +0300 (Fri, 18 Jun 2021) $
#$Revision: 266560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/35/1563571.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_1563571
loop_
_publ_author_name
'Gribanov, Alexander'
'Grytsiv, Andriy'
'Rogl, Peter'
'Seropegin, Yurii'
'Giester, Gerald'
_publ_section_title
;
 X-ray structural study of intermetallic alloys RT2Si and RTSi2 (R=rare
 earth, T=noble metal)
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1278
_journal_page_last               1289
_journal_paper_doi               10.1016/j.jssc.2010.03.038
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Eu Rh2 Si2'
_chemical_formula_weight         413.96
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0920(2)
_cell_length_b                   4.0920(2)
_cell_length_c                   10.2276(5)
_cell_measurement_temperature    298(2)
_cell_volume                     171.256(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            329
_diffrn_reflns_theta_full        32.87
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    28.028
_exptl_absorpt_correction_T_max  0.4868
_exptl_absorpt_correction_T_min  0.4868
_exptl_crystal_density_diffrn    8.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.897
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.506
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0234
_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)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                113
_reflns_number_total             121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1278.cif
_cod_data_source_block           eurh2si2
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               1563571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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
Eu1 Eu 0.0000 0.0000 0.0000 0.0062(3) Uani 1 16 d S . .
Rh1 Rh 0.0000 0.5000 0.2500 0.0048(3) Uani 1 8 d S . .
Si1 Si 0.0000 0.0000 0.3708(2) 0.0072(8) Uani 0.976(6) 8 d SP . .
SI11 Rh 0.0000 0.0000 0.3708(2) 0.0072(8) Uani 0.024(6) 8 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
SI11 Eu1 SI11 180.00(7) 25 9_444
SI11 Eu1 Si1 0.00(7) 25 25
SI11 Eu1 Si1 180.00(7) 9_444 25
SI11 Eu1 Si1 180.00(7) 25 9_444
SI11 Eu1 Si1 0.00(7) 9_444 9_444
Si1 Eu1 Si1 180.00(7) 25 9_444
SI11 Eu1 SI11 130.90(7) 25 25_445
SI11 Eu1 SI11 49.10(7) 9_444 25_445
Si1 Eu1 SI11 130.90(7) 25 25_445
Si1 Eu1 SI11 49.10(7) 9_444 25_445
SI11 Eu1 SI11 49.10(7) 25 9_554
SI11 Eu1 SI11 130.90(7) 9_444 9_554
Si1 Eu1 SI11 49.10(7) 25 9_554
Si1 Eu1 SI11 130.90(7) 9_444 9_554
SI11 Eu1 SI11 180.00(7) 25_445 9_554
SI11 Eu1 Si1 130.90(7) 25 25_445
SI11 Eu1 Si1 49.10(7) 9_444 25_445
Si1 Eu1 Si1 130.90(7) 25 25_445
Si1 Eu1 Si1 49.10(7) 9_444 25_445
SI11 Eu1 Si1 0.00(7) 25_445 25_445
SI11 Eu1 Si1 180.00(7) 9_554 25_445
SI11 Eu1 Si1 49.10(7) 25 9_554
SI11 Eu1 Si1 130.90(7) 9_444 9_554
Si1 Eu1 Si1 49.10(7) 25 9_554
Si1 Eu1 Si1 130.90(7) 9_444 9_554
SI11 Eu1 Si1 180.00(7) 25_445 9_554
SI11 Eu1 Si1 0.00(7) 9_554 9_554
Si1 Eu1 Si1 180.00(7) 25_445 9_554
SI11 Eu1 SI11 80.06(3) 25 25_455
SI11 Eu1 SI11 99.94(3) 9_444 25_455
Si1 Eu1 SI11 80.06(3) 25 25_455
Si1 Eu1 SI11 99.94(3) 9_444 25_455
SI11 Eu1 SI11 80.06(3) 25_445 25_455
SI11 Eu1 SI11 99.94(3) 9_554 25_455
Si1 Eu1 SI11 80.06(3) 25_445 25_455
Si1 Eu1 SI11 99.94(3) 9_554 25_455
SI11 Eu1 SI11 80.06(3) 25 25_545
SI11 Eu1 SI11 99.94(3) 9_444 25_545
Si1 Eu1 SI11 80.06(3) 25 25_545
Si1 Eu1 SI11 99.94(3) 9_444 25_545
SI11 Eu1 SI11 80.06(3) 25_445 25_545
SI11 Eu1 SI11 99.94(3) 9_554 25_545
Si1 Eu1 SI11 80.06(3) 25_445 25_545
Si1 Eu1 SI11 99.94(3) 9_554 25_545
SI11 Eu1 SI11 130.90(7) 25_455 25_545
SI11 Eu1 SI11 99.94(3) 25 9_454
SI11 Eu1 SI11 80.06(3) 9_444 9_454
Si1 Eu1 SI11 99.94(3) 25 9_454
Si1 Eu1 SI11 80.06(3) 9_444 9_454
SI11 Eu1 SI11 99.94(3) 25_445 9_454
SI11 Eu1 SI11 80.06(3) 9_554 9_454
Si1 Eu1 SI11 99.94(3) 25_445 9_454
Si1 Eu1 SI11 80.06(3) 9_554 9_454
SI11 Eu1 SI11 49.10(7) 25_455 9_454
SI11 Eu1 SI11 180.0 25_545 9_454
SI11 Eu1 SI11 99.94(3) 25 9_544
SI11 Eu1 SI11 80.06(3) 9_444 9_544
Si1 Eu1 SI11 99.94(3) 25 9_544
Si1 Eu1 SI11 80.06(3) 9_444 9_544
SI11 Eu1 SI11 99.94(3) 25_445 9_544
SI11 Eu1 SI11 80.06(3) 9_554 9_544
Si1 Eu1 SI11 99.94(3) 25_445 9_544
Si1 Eu1 SI11 80.06(3) 9_554 9_544
SI11 Eu1 SI11 180.0 25_455 9_544
SI11 Eu1 SI11 49.10(7) 25_545 9_544
SI11 Eu1 SI11 130.90(7) 9_454 9_544
SI11 Rh1 SI11 105.49(4) 25_455 1_565
SI11 Rh1 Si1 0.0 25_455 25_455
SI11 Rh1 Si1 105.49(4) 1_565 25_455
SI11 Rh1 Si1 105.49(4) 25_455 1_565
SI11 Rh1 Si1 0.00(9) 1_565 1_565
Si1 Rh1 Si1 105.49(4) 25_455 1_565
SI11 Rh1 SI11 117.76(9) 25_455 25
SI11 Rh1 SI11 105.49(4) 1_565 25
Si1 Rh1 SI11 117.76(9) 25_455 25
Si1 Rh1 SI11 105.49(4) 1_565 25
SI11 Rh1 Si1 117.76(9) 25_455 25
SI11 Rh1 Si1 105.49(4) 1_565 25
Si1 Rh1 Si1 117.76(9) 25_455 25
Si1 Rh1 Si1 105.49(4) 1_565 25
SI11 Rh1 Si1 0.00(9) 25 25
SI11 Rh1 Si1 105.49(4) 25_455 .
SI11 Rh1 Si1 117.76(9) 1_565 .
Si1 Rh1 Si1 105.49(4) 25_455 .
Si1 Rh1 Si1 117.76(9) 1_565 .
SI11 Rh1 Si1 105.49(4) 25 .
Si1 Rh1 Si1 105.49(4) 25 .
SI11 Rh1 Rh1 52.75(2) 25_455 25_455
SI11 Rh1 Rh1 127.25(2) 1_565 25_455
Si1 Rh1 Rh1 52.75(2) 25_455 25_455
Si1 Rh1 Rh1 127.25(2) 1_565 25_455
SI11 Rh1 Rh1 127.25(2) 25 25_455
Si1 Rh1 Rh1 127.25(2) 25 25_455
Si1 Rh1 Rh1 52.75(2) . 25_455
SI11 Rh1 Rh1 127.25(2) 25_455 25_565
SI11 Rh1 Rh1 52.75(2) 1_565 25_565
Si1 Rh1 Rh1 127.25(2) 25_455 25_565
Si1 Rh1 Rh1 52.75(2) 1_565 25_565
SI11 Rh1 Rh1 52.75(2) 25 25_565
Si1 Rh1 Rh1 52.75(2) 25 25_565
Si1 Rh1 Rh1 127.25(2) . 25_565
Rh1 Rh1 Rh1 180.0 25_455 25_565
SI11 Rh1 Rh1 52.75(2) 25_455 25_465
SI11 Rh1 Rh1 52.75(2) 1_565 25_465
Si1 Rh1 Rh1 52.75(2) 25_455 25_465
Si1 Rh1 Rh1 52.75(2) 1_565 25_465
SI11 Rh1 Rh1 127.25(2) 25 25_465
Si1 Rh1 Rh1 127.25(2) 25 25_465
Si1 Rh1 Rh1 127.25(2) . 25_465
Rh1 Rh1 Rh1 90.0 25_455 25_465
Rh1 Rh1 Rh1 90.0 25_565 25_465
SI11 Rh1 Rh1 127.25(2) 25_455 25
SI11 Rh1 Rh1 127.25(2) 1_565 25
Si1 Rh1 Rh1 127.25(2) 25_455 25
Si1 Rh1 Rh1 127.25(2) 1_565 25
SI11 Rh1 Rh1 52.75(2) 25 25
Si1 Rh1 Rh1 52.75(2) 25 25
Si1 Rh1 Rh1 52.75(2) . 25
Rh1 Rh1 Rh1 90.0 25_455 25
Rh1 Rh1 Rh1 90.0 25_565 25
Rh1 Rh1 Rh1 180.0 25_465 25
Rh1 Si1 Rh1 74.51(4) 25_455 1_545
Rh1 Si1 Rh1 117.76(9) 25_455 25
Rh1 Si1 Rh1 74.51(4) 1_545 25
Rh1 Si1 Rh1 74.51(4) 25_455 .
Rh1 Si1 Rh1 117.76(9) 1_545 .
Rh1 Si1 Rh1 74.51(4) 25 .
Rh1 Si1 SI11 121.12(5) 25_455 17_556
Rh1 Si1 SI11 121.12(5) 1_545 17_556
Rh1 Si1 SI11 121.12(5) 25 17_556
Rh1 Si1 SI11 121.12(5) . 17_556
Rh1 Si1 Si1 121.12(5) 25_455 17_556
Rh1 Si1 Si1 121.12(5) 1_545 17_556
Rh1 Si1 Si1 121.12(5) 25 17_556
Rh1 Si1 Si1 121.12(5) . 17_556
SI11 Si1 Si1 0.0 17_556 17_556
Rh1 Si1 Eu1 139.938(11) 25_455 9
Rh1 Si1 Eu1 139.938(11) 1_545 9
Rh1 Si1 Eu1 70.374(6) 25 9
Rh1 Si1 Eu1 70.374(6) . 9
SI11 Si1 Eu1 65.45(4) 17_556 9
Si1 Si1 Eu1 65.45(4) 17_556 9
Rh1 Si1 Eu1 70.374(6) 25_455 9_445
Rh1 Si1 Eu1 70.374(6) 1_545 9_445
Rh1 Si1 Eu1 139.938(11) 25 9_445
Rh1 Si1 Eu1 139.938(11) . 9_445
SI11 Si1 Eu1 65.45(4) 17_556 9_445
Si1 Si1 Eu1 65.45(4) 17_556 9_445
Eu1 Si1 Eu1 130.90(7) 9 9_445
Rh1 Si1 Eu1 70.374(6) 25_455 9_455
Rh1 Si1 Eu1 139.938(11) 1_545 9_455
Rh1 Si1 Eu1 139.938(11) 25 9_455
Rh1 Si1 Eu1 70.374(6) . 9_455
SI11 Si1 Eu1 65.45(4) 17_556 9_455
Si1 Si1 Eu1 65.45(4) 17_556 9_455
Eu1 Si1 Eu1 80.06(3) 9 9_455
Eu1 Si1 Eu1 80.06(3) 9_445 9_455
Rh1 Si1 Eu1 139.938(11) 25_455 9_545
Rh1 Si1 Eu1 70.374(6) 1_545 9_545
Rh1 Si1 Eu1 70.374(6) 25 9_545
Rh1 Si1 Eu1 139.938(11) . 9_545
SI11 Si1 Eu1 65.45(4) 17_556 9_545
Si1 Si1 Eu1 65.45(4) 17_556 9_545
Eu1 Si1 Eu1 80.06(3) 9 9_545
Eu1 Si1 Eu1 80.06(3) 9_445 9_545
Eu1 Si1 Eu1 130.90(7) 9_455 9_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 SI11 3.1810(10) 25
Eu1 SI11 3.1810(10) 9_444
Eu1 Si1 3.1810(10) 25
Eu1 Si1 3.1810(10) 9_444
Eu1 SI11 3.1810(10) 25_445
Eu1 SI11 3.1810(10) 9_554
Eu1 Si1 3.1810(10) 25_445
Eu1 Si1 3.1810(10) 9_554
Eu1 SI11 3.1810(10) 25_455
Eu1 SI11 3.1810(10) 25_545
Eu1 SI11 3.1810(10) 9_454
Eu1 SI11 3.1810(10) 9_544
Rh1 SI11 2.3900(12) 25_455
Rh1 SI11 2.3900(12) 1_565
Rh1 Si1 2.3900(12) 25_455
Rh1 Si1 2.3900(12) 1_565
Rh1 SI11 2.3900(12) 25
Rh1 Si1 2.3900(12) 25
Rh1 Si1 2.3900(12) .
Rh1 Rh1 2.89348(14) 25_455
Rh1 Rh1 2.89348(14) 25_565
Rh1 Rh1 2.89348(14) 25_465
Rh1 Rh1 2.89348(14) 25
Si1 Rh1 2.3900(12) 25_455
Si1 Rh1 2.3900(12) 1_545
Si1 Rh1 2.3900(12) 25
Si1 SI11 2.643(5) 17_556
Si1 Si1 2.643(5) 17_556
Si1 Eu1 3.1810(10) 9
Si1 Eu1 3.1810(10) 9_445
Si1 Eu1 3.1810(10) 9_455
Si1 Eu1 3.1810(10) 9_545
