#------------------------------------------------------------------------------ #$Date: 2016-02-14 15:26:36 +0100 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/04/2100453.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_2100453 loop_ _publ_author_name 'E. G. Moshopoulou' 'R. M. Ibberson' 'J. L. Sarrao' 'J. D. Thompson' 'Z. Fisk' _publ_section_title ; Structure of Ce~2~RhIn~8~: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 173 _journal_page_last 189 _journal_paper_doi 10.1107/S0108768106003314 _journal_volume 62 _journal_year 2006 _chemical_formula_sum 'Ce1.86 In8 Rh' _chemical_formula_weight 1282.752 _chemical_name_systematic ' ?' _space_group_IT_number 123 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-P 4 2' _symmetry_space_group_name_H-M 'P 4/m m m' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 1 _cell_length_a 4.66516(4) _cell_length_b 4.66516 _cell_length_c 12.23763(21) _cell_volume 266.336(5) _pd_block_id 2005-01-09T08:34|CE2RHIN8_RT_HRP23988_phase1|Moshopoulou|| _pd_phase_name Ce2RhIn8 _pd_proc_ls_pref_orient_corr ; Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 0.3019 Index = 4 0 0 Coeff= -0.4322 Index = 4 0 4 Coeff= 0.1082 Index = 6 0 0 Coeff= 0.5795 Index = 6 0 4 Coeff= 0.1574 Index = 8 0 0 Coeff= -0.0404 Index = 8 0 4 Coeff= 0.3771 Index = 8 0 8 Coeff= -0.2692 Index = 10 0 0 Coeff= -1.4613 Index = 10 0 4 Coeff= -0.2890 Index = 10 0 8 Coeff= -0.1564 Index = 12 0 0 Coeff= 1.2912 Index = 12 0 4 Coeff= 0.8579 Index = 12 0 8 Coeff= 0.1515 Index = 12 0 12 Coeff= -0.4740 ; _cod_data_source_file ws5027.cif _cod_data_source_block CE2RHIN8_RT_HRP23988_phase_1 _cod_original_cell_volume 266.336(4) _cod_original_formula_sum 'Ce1.86 In8 Rh1.0' _cod_database_code 2100453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,+z 3 -x,-y,+z 4 +y,-x,+z 5 -x,+y,+z 6 -y,-x,+z 7 +x,-y,+z 8 +y,+x,+z -1 -x,-y,-z -2 +y,-x,-z -3 +x,+y,-z -4 -y,+x,-z -5 +x,-y,-z -6 +y,+x,-z -7 -x,+y,-z -8 -y,-x,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 CE1 0.0095(27) 0.0 0.0 0.0095(27) 0.0 0.008(4) RH2 0.022(4) 0.0 0.0 0.022(4) 0.0 0.040(8) IN3 0.0288(33) 0.0 0.0 0.0115(34) 0.0 0.0206(33) IN4 0.040(5) 0.0 0.0 0.008(4) 0.0 0.017(4) IN5 0.0193(33) 0.0 0.0 0.0193(33) 0.0 0.038(5) loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity Ce CE1 0.0 0.0 0.30662(34) 0.929(30) Uani 0.00908 2 Rh RH2 0.0 0.0 0.0 1.0(0) Uani 0.02786 1 In IN3 0.0 0.5 0.11806(30) 1.0 Uani 0.02032 4 In IN4 0.0 0.5 0.5 1.0 Uani 0.02168 2 In IN5 0.5 0.5 0.3037(5) 1.0 Uani 0.02557 2 loop_ _atom_type_symbol _atom_type_number_in_cell Ce 1.858 Rh 1.009 In 8.0 loop_ _pd_block_diffractogram_id 2005-01-09T08:34|CE2RHIN8_RT_HRP23988_H_01|Moshopoulou|HRPD