# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 222 loop_ _publ_author_name 'Susan Kauzlarich' 'Catherine A. Cox' 'Japheth Rauscher' 'Tanghong Yi' _publ_contact_author_name 'Susan Kauzlarich' _publ_contact_author_email SMKAUZLARICH@UCDAVIS.EDU _publ_section_title ; Synthesis, Structure, Magnetism, and High Temperature Thermoelectric Properties of Ge doped Yb14MnSb11 ; # Attachment 'Ge_doped_Yb14MnSb11_2.cif' data_c197c _database_code_depnum_ccdc_archive 'CCDC 752806' #TrackingRef 'Ge_doped_Yb14MnSb11_2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '14Yb, MnSb4, Sb3, 4Sb' _chemical_formula_sum 'Mn Sb11 Yb14' # From microprobe analysis the formula should be # Ge0.06 Mn Sb10.89 Yb13.99 _chemical_formula_weight 3816.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn Mn 0.2237 0.8587 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ge Ge -0.0277 2.0969 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.7961 1.8109 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -0.7350 6.4284 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 41/a c d' _symmetry_space_group_name_Hall '-I 4bd 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 16.578(2) _cell_length_b 16.578(2) _cell_length_c 21.897(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6018.0(13) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9975 _cell_measurement_theta_min 4.8 _cell_measurement_theta_max 33.5 _exptl_crystal_description shard _exptl_crystal_colour black _exptl_crystal_colour_lustre metallic _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 8.425 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12528 _exptl_absorpt_coefficient_mu 65.868 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.1686 _exptl_absorpt_correction_T_max 0.4357 _exptl_absorpt_process_details 'SADABS-2008/1 (Shedrick, 2008)' _exptl_special_details ; An additional spherical absorption correction was applied with mu*r = 3.9600 ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_monochromator silicon(111) _diffrn_measurement_device_type 'Bruker ApexII' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 40947 _diffrn_reflns_av_R_equivalents 0.0857 _diffrn_reflns_av_sigmaI/netI 0.0368 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 33.61 _reflns_number_total 2302 _reflns_number_gt 2198 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 (Bruker, 2005)' _computing_cell_refinement 'SAINT 7.56A (Bruker, 2008)' _computing_data_reduction 'SAINT 7.56A (Bruker, 2008)' _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL 5.1, XP (Sheldrick, 1994)' _computing_publication_material 'SHELXL97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The formula given is the formula from the refinement and not from the microprobe analysis. It was not possible to refine meaningful shared Ge sites. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+80.9873P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2401 _refine_ls_number_parameters 61 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0300 _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0731 _refine_ls_wR_factor_gt 0.0722 _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_restrained_S_all 1.099 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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 Yb1 Yb -0.042162(19) -0.073832(19) 0.828022(14) 0.01859(8) Uani 1 1 d . . . Yb2 Yb -0.02233(2) 0.12398(2) 0.002709(15) 0.01964(9) Uani 1 1 d . . . Yb3 Yb 0.35502(3) 0.0000 0.2500 0.01833(10) Uani 1 2 d S . . Yb4 Yb 0.179470(19) 0.40901(2) 0.842627(14) 0.01970(9) Uani 1 1 d .. . . Sb1 Sb 0.13582(3) 0.38582(3) 0.1250 0.01757(13) Uani 1 2 d S . . Sb2 Sb 0.00500(3) 0.10862(3) 0.81014(2) 0.01860(11) Uani 1 1 d . . . Sb3 Sb 0.86947(3) 0.97318(3) 0.95264(2) 0.01841(11) Uani 1 1 d . . . Sb4 Sb 0.0000 0.2500 0.1250 0.01816(17) Uani 1 4 d S . . Mn1 Mn 0.0000 0.2500 0.8750 0.0186(4) Uani 1 4 d S . . 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 Yb1 0.01904(14) 0.01826(14) 0.01848(15) 0.00004(10) 0.00059(10) -0.00009(10) Yb2 0.01922(15) 0.01985(15) 0.01985(16) 0.00063(10) -0.00023(10) 0.00118(11) Yb3 0.01850(19) 0.01876(19) 0.0177(2) 0.00043(14) 0.000 0.000 Yb4 0.01882(14) 0.02247(16) 0.01781(15) -0.00153(11) -0.00055(10) 0.00082(11) Sb1 0.01777(19) 0.01777(19) 0.0172(3) 0.00002(15) -0.00002(15) -0.0006(2) Sb2 0.0183(2) 0.0184(2) 0.0192(2) -0.00059(16) 0.00088(16) -0.00059(16) Sb3 0.0200(2) 0.0182(2) 0.0170(2) 0.00037(16) 0.00047(15) 0.00154(16) Sb4 0.0184(2) 0.0184(2) 0.0177(4) 0.000 0.000 0.0011(3) Mn1 0.0193(6) 0.0193(6) 0.0172(9) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Yb1 Sb2 3.1486(7) . ? Yb1 Sb3 3.1669(7) 16_556 ? Yb1 Sb4 3.1743(5) 17_556 ? Yb1 Sb2 3.1776(7) 6_556 ? Yb1 Sb3 3.1938(7) 1_445 ? Yb1 Sb1 3.1956(6) 26_546 ? Yb2 Sb2 3.1327(7) 19_566 ? Yb2 Sb3 3.1580(7) 17_666 ? Yb2 Sb3 3.2664(7) 1_444 ? Yb2 Sb1 3.2767(6) 10_454 ? Yb2 Sb4 3.4165(5) . ? Yb3 Sb3 3.1265(7) 27_466 ? Yb3 Sb3 3.1265(7) 32_444 ? Yb3 Sb2 3.2190(7) 5_556 ? Yb3 Sb2 3.2190(7) 2_554 ? Yb3 Sb1 3.3314(5) 25 ? Yb3 Sb1 3.3314(5) 20_656 ? Yb4 Sb2 3.1535(7) 10_454 ? Yb4 Sb1 3.1666(7) 11_545 ? Yb4 Sb3 3.1849(7) 4_464 ? Yb4 Sb3 3.2056(7) 10_564 ? Yb4 Sb2 3.3839(7) 28_557 ? Sb1 Yb4 3.1666(7) 5_556 ? Sb1 Yb4 3.1666(7) 12_453 ? Sb1 Sb4 3.1842(8) . ? Sb1 Yb1 3.1956(6) 32_554 ? Sb1 Yb1 3.1956(6) 26_556 ? Sb1 Yb2 3.2767(6) 10_454 ? Sb1 Yb2 3.2767(6) 8 ? Sb1 Yb3 3.3314(5) 25 ? Sb1 Yb3 3.3314(5) 27_565 ? Sb2 Mn1 2.7418(6) . ? Sb2 Yb2 3.1328(7) 28_556 ? Sb2 Yb4 3.1535(7) 10_454 ? Sb2 Yb1 3.1775(7) 6_556 ? Sb2 Yb3 3.2190(7) 2 ? Sb2 Yb4 3.3838(7) 19_567 ? Sb3 Yb3 3.1265(7) 20_667 ? Sb3 Yb2 3.1580(7) 17_666 ? Sb3 Yb1 3.1669(7) 16_556 ? Sb3 Yb4 3.1850(7) 3_655 ? Sb3 Yb1 3.1938(7) 1_665 ? Sb3 Yb4 3.2056(7) 10_564 ? Sb3 Yb2 3.2665(7) 1_666 ? Sb4 Yb1 3.1744(5) 26_556 ? Sb4 Yb1 3.1744(5) 23_565 ? Sb4 Yb1 3.1744(5) 17_556 ? Sb4 Yb1 3.1744(5) 32_554 ? Sb4 Sb1 3.1843(8) 10_454 ? Sb4 Yb2 3.4165(5) 8 ? Sb4 Yb2 3.4165(5) 10_454 ? Sb4 Yb2 3.4165(5) 15_444 ? Mn1 Sb2 2.7418(6) 28_557 ? Mn1 Sb2 2.7418(6) 19_567 ? Mn1 Sb2 2.7418(6) 10_454 ? 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 _geom_angle_publ_flag Sb2 Yb1 Sb3 116.006(16) . 16_556 ? Sb2 Yb1 Sb4 150.397(14) . 17_556 ? Sb3 Yb1 Sb4 93.301(12) 16_556 17_556 ? Sb2 Yb1 Sb2 89.706(16) . 6_556 ? Sb3 Yb1 Sb2 89.310(16) 16_556 6_556 ? Sb4 Yb1 Sb2 95.012(14) 17_556 6_556 ? Sb2 Yb1 Sb3 89.181(15) . 1_445 ? Sb3 Yb1 Sb3 78.743(18) 16_556 1_445 ? Sb4 Yb1 Sb3 92.789(14) 17_556 1_445 ? Sb2 Yb1 Sb3 166.089(17) 6_556 1_445 ? Sb2 Yb1 Sb1 90.677(16) . 26_546 ? Sb3 Yb1 Sb1 153.280(17) 16_556 26_546 ? Sb4 Yb1 Sb1 59.985(12) 17_556 26_546 ? Sb2 Yb1 Sb1 92.366(14) 6_556 26_546 ? Sb3 Yb1 Sb1 101.513(15) 1_445 26_546 ? Sb2 Yb1 Yb4 55.551(12) . 10_454 ? Sb3 Yb1 Yb4 66.278(12) 16_556 10_454 ? Sb4 Yb1 Yb4 144.627(12) 17_556 10_454 ? Sb2 Yb1 Yb4 112.398(14) 6_556 10_454 ? Sb3 Yb1 Yb4 56.241(12) 1_445 10_454 ? Sb1 Yb1 Yb4 136.053(14) 26_546 10_454 ? Sb2 Yb1 Yb3 54.825(11) . 2 ? Sb3 Yb1 Yb3 139.988(16) 16_556 2 ? Sb4 Yb1 Yb3 105.424(9) 17_556 2 ? Sb2 Yb1 Yb3 54.653(11) 6_556 2 ? Sb3 Yb1 Yb3 133.598(13) 1_445 2 ? Sb1 Yb1 Yb3 56.680(12) 26_546 2 ? Yb4 Yb1 Yb3 108.584(10) 10_454 2 ? Sb2 Yb1 Yb1 141.564(13) . 16_446 ? Sb3 Yb1 Yb1 54.146(13) 16_556 16_446 ? Sb4 Yb1 Yb1 53.734(6) 17_556 16_446 ? Sb2 Yb1 Yb1 124.042(16) 6_556 16_446 ? Sb3 Yb1 Yb1 53.483(12) 1_445 16_446 ? Sb1 Yb1 Yb1 104.242(13) 26_546 16_446 ? Yb4 Yb1 Yb1 91.518(7) 10_454 16_446 ? Yb3 Yb1 Yb1 158.867(7) 2 16_446 ? Sb2 Yb1 Yb2 147.043(16) . 24_556 ? Sb3 Yb1 Yb2 51.430(11) 16_556 24_556 ? Sb4 Yb1 Yb2 56.229(9) 17_556 24_556 ? Sb2 Yb1 Yb2 62.360(12) 6_556 24_556 ? Sb3 Yb1 Yb2 113.589(14) 1_445 24_556 ? Sb1 Yb1 Yb2 106.623(13) 26_546 24_556 ? Yb4 Yb1 Yb2 116.892(11) 10_454 24_556 ? Yb3 Yb1 Yb2 112.000(11) 2 24_556 ? Yb1 Yb1 Yb2 61.697(13) 16_446 24_556 ? Sb2 Yb1 Yb2 104.591(13) . 17_556 ? Sb3 Yb1 Yb2 113.927(13) 16_556 17_556 ? Sb4 Yb1 Yb2 56.090(7) 17_556 17_556 ? Sb2 Yb1 Yb2 142.125(16) 6_556 17_556 ? Sb3 Yb1 Yb2 51.184(14) 1_445 17_556 ? Sb1 Yb1 Yb2 53.371(8) 26_546 17_556 ? Yb4 Yb1 Yb2 104.467(11) 10_454 17_556 ? Yb3 Yb1 Yb2 105.826(12) 2 17_556 ? Yb1 Yb1 Yb2 61.385(11) 16_446 17_556 ? Yb2 Yb1 Yb2 108.251(12) 24_556 17_556 ? Sb2 Yb1 Yb2 112.123(13) . 31_556 ? Sb3 Yb1 Yb2 114.094(14) 16_556 31_556 ? Sb4 Yb1 Yb2 53.954(9) 17_556 31_556 ? Sb2 Yb1 Yb2 48.735(11) 6_556 31_556 ? Sb3 Yb1 Yb2 143.412(14) 1_445 31_556 ? Sb1 Yb1 Yb2 51.307(10) 26_546 31_556 ? Yb4 Yb1 Yb2 160.104(12) 10_454 31_556 ? Yb3 Yb1 Yb2 57.302(7) 2 31_556 ? Yb1 Yb1 Yb2 104.670(8) 16_446 31_556 ? Yb2 Yb1 Yb2 63.506(10) 24_556 31_556 ? Yb2 Yb1 Yb2 93.563(12) 17_556 31_556 ? Sb2 Yb2 Sb3 165.516(18) 19_566 17_666 ? Sb2 Yb2 Sb3 89.813(15) 19_566 1_444 ? Sb3 Yb2 Sb3 98.869(15) 17_666 1_444 ? Sb2 Yb2 Sb1 91.665(15) 19_566 10_454 ? Sb3 Yb2 Sb1 100.514(15) 17_666 10_454 ? Sb3 Yb2 Sb1 85.470(17) 1_444 10_454 ? Sb2 Yb2 Sb4 91.205(15) 19_566 . ? Sb3 Yb2 Sb4 88.986(13) 17_666 . ? Sb3 Yb2 Sb4 142.240(14) 1_444 . ? Sb1 Yb2 Sb4 56.770(14) 10_454 . ? Sb2 Yb2 Mn1 48.343(11) 19_566 1_554 ? Sb3 Yb2 Mn1 117.747(13) 17_666 1_554 ? Sb3 Yb2 Mn1 104.245(15) 1_444 1_554 ? Sb1 Yb2 Mn1 137.828(12) 10_454 1_554 ? Sb4 Yb2 Mn1 104.422(14) . 1_554 ? Sb2 Yb2 Sb2 85.617(16) 19_566 28_556 ? Sb3 Yb2 Sb2 80.082(14) 17_666 28_556 ? Sb3 Yb2 Sb2 136.034(17) 1_444 28_556 ? Sb1 Yb2 Sb2 138.284(16) 10_454 28_556 ? Sb4 Yb2 Sb2 81.640(13) . 28_556 ? Mn1 Yb2 Sb2 44.309(9) 1_554 28_556 ? Sb2 Yb2 Yb4 114.212(17) 19_566 19_566 ? Sb3 Yb2 Yb4 53.909(14) 17_666 19_566 ? Sb3 Yb2 Yb4 94.142(13) 1_444 19_566 ? Sb1 Yb2 Yb4 154.123(11) 10_454 19_566 ? Sb4 Yb2 Yb4 119.465(12) . 19_566 ? Mn1 Yb2 Yb4 67.309(10) 1_554 19_566 ? Sb2 Yb2 Yb4 49.695(10) 28_556 19_566 ? Sb2 Yb2 Yb3 54.446(12) 19_566 20_556 ? Sb3 Yb2 Yb3 139.651(15) 17_666 20_556 ? Sb3 Yb2 Yb3 51.977(11) 1_444 20_556 ? Sb1 Yb2 Yb3 55.706(10) 10_454 20_556 ? Sb4 Yb2 Yb3 99.847(9) . 20_556 ? Mn1 Yb2 Yb3 98.165(9) 1_554 20_556 ? Sb2 Yb2 Yb3 139.978(14) 28_556 20_556 ? Yb4 Yb2 Yb3 140.108(12) 19_566 20_556 ? Sb2 Yb2 Yb1 118.998(14) 19_566 32_554 ? Sb3 Yb2 Yb1 51.633(11) 17_666 32_554 ? Sb3 Yb2 Yb1 150.502(14) 1_444 32_554 ? Sb1 Yb2 Yb1 98.930(16) 10_454 32_554 ? Sb4 Yb2 Yb1 50.567(7) . 32_554 ? Mn1 Yb2 Yb1 92.029(12) 1_554 32_554 ? Sb2 Yb2 Yb1 48.842(13) 28_556 32_554 ? Yb4 Yb2 Yb1 69.377(12) 19_566 32_554 ? Yb3 Yb2 Yb1 150.374(12) 20_556 32_554 ? Sb2 Yb2 Yb1 135.910(15) 19_566 17_556 ? Sb3 Yb2 Yb1 52.000(11) 17_666 17_556 ? Sb3 Yb2 Yb1 107.623(14) 1_444 17_556 ? Sb1 Yb2 Yb1 51.503(12) 10_454 17_556 ? Sb4 Yb2 Yb1 50.453(10) . 17_556 ? Mn1 Yb2 Yb1 147.681(12) 1_554 17_556 ? Sb2 Yb2 Yb1 105.752(13) 28_556 17_556 ? Yb4 Yb2 Yb1 104.762(14) 19_566 17_556 ? Yb3 Yb2 Yb1 105.497(10) 20_556 17_556 ? Yb1 Yb2 Yb1 56.920(10) 32_554 17_556 ? Sb2 Yb2 Yb1 49.679(14) 19_566 23_565 ? Sb3 Yb2 Yb1 135.852(16) 17_666 23_565 ? Sb3 Yb2 Yb1 108.188(13) 1_444 23_565 ? Sb1 Yb2 Yb1 49.569(8) 10_454 23_565 ? Sb4 Yb2 Yb1 48.700(6) . 23_565 ? Mn1 Yb2 Yb1 88.935(11) 1_554 23_565 ? Sb2 Yb2 Yb1 101.737(12) 28_556 23_565 ? Yb4 Yb2 Yb1 151.013(11) 19_566 23_565 ? Yb3 Yb2 Yb1 56.358(9) 20_556 23_565 ? Yb1 Yb2 Yb1 96.362(11) 32_554 23_565 ? Yb1 Yb2 Yb1 86.239(12) 17_556 23_565 ? Sb3 Yb3 Sb3 91.30(2) 27_466 32_444 ? Sb3 Yb3 Sb2 173.730(13) 27_466 5_556 ? Sb3 Yb3 Sb2 90.796(13) 32_444 5_556 ? Sb3 Yb3 Sb2 90.796(13) 27_466 2_554 ? Sb3 Yb3 Sb2 173.730(13) 32_444 2_554 ? Sb2 Yb3 Sb2 87.74(2) 5_556 2_554 ? Sb3 Yb3 Sb1 96.854(17) 27_466 25 ? Sb3 Yb3 Sb1 86.815(12) 32_444 25 ? Sb2 Yb3 Sb1 89.163(17) 5_556 25 ? Sb2 Yb3 Sb1 87.068(13) 2_554 25 ? Sb3 Yb3 Sb1 86.815(13) 27_466 20_656 ? Sb3 Yb3 Sb1 96.854(17) 32_444 20_656 ? Sb2 Yb3 Sb1 87.068(13) 5_556 20_656 ? Sb2 Yb3 Sb1 89.163(17) 2_554 20_656 ? Sb1 Yb3 Sb1 174.77(2) 25 20_656 ? Sb3 Yb3 Yb4 118.164(14) 27_466 23_665 ? Sb3 Yb3 Yb4 55.864(11) 32_444 23_665 ? Sb2 Yb3 Yb4 58.666(11) 5_556 23_665 ? Sb2 Yb3 Yb4 127.733(15) 2_554 23_665 ? Sb1 Yb3 Yb4 126.668(12) 25 23_665 ? Sb1 Yb3 Yb4 53.746(13) 20_656 23_665 ? Sb3 Yb3 Yb4 55.864(11) 27_466 20_657 ? Sb3 Yb3 Yb4 118.164(14) 32_444 20_657 ? Sb2 Yb3 Yb4 127.733(15) 5_556 20_657 ? Sb2 Yb3 Yb4 58.666(11) 2_554 20_657 ? Sb1 Yb3 Yb4 53.746(13) 25 20_657 ? Sb1 Yb3 Yb4 126.668(12) 20_656 20_657 ? Yb4 Yb3 Yb4 172.687(18) 23_665 20_657 ? Sb3 Yb3 Yb1 129.382(13) 27_466 2_554 ? Sb3 Yb3 Yb1 121.538(11) 32_444 2_554 ? Sb2 Yb3 Yb1 53.625(15) 5_556 2_554 ? Sb2 Yb3 Yb1 53.083(12) 2_554 2_554 ? Sb1 Yb3 Yb1 53.278(10) 25 2_554 ? Sb1 Yb3 Yb1 121.493(15) 20_656 2_554 ? Yb4 Yb3 Yb1 112.266(12) 23_665 2_554 ? Yb4 Yb3 Yb1 74.139(11) 20_657 2_554 ? Sb3 Yb3 Yb1 121.538(11) 27_466 5_556 ? Sb3 Yb3 Yb1 129.382(13) 32_444 5_556 ? Sb2 Yb3 Yb1 53.083(12) 5_556 5_556 ? Sb2 Yb3 Yb1 53.625(15) 2_554 5_556 ? Sb1 Yb3 Yb1 121.493(15) 25 5_556 ? Sb1 Yb3 Yb1 53.278(10) 20_656 5_556 ? Yb4 Yb3 Yb1 74.139(11) 23_665 5_556 ? Yb4 Yb3 Yb1 112.266(12) 20_657 5_556 ? Yb1 Yb3 Yb1 68.226(14) 2_554 5_556 ? Sb3 Yb3 Yb2 133.163(15) 27_466 32 ? Sb3 Yb3 Yb2 55.389(10) 32_444 32 ? Sb2 Yb3 Yb2 52.349(10) 5_556 32 ? Sb2 Yb3 Yb2 119.416(14) 2_554 32 ? Sb1 Yb3 Yb2 54.350(10) 25 32 ? Sb1 Yb3 Yb2 125.118(9) 20_656 32 ? Yb4 Yb3 Yb2 72.578(8) 23_665 32 ? Yb4 Yb3 Yb2 108.059(8) 20_657 32 ? Yb1 Yb3 Yb2 66.338(8) 2_554 32 ? Yb1 Yb3 Yb2 105.299(11) 5_556 32 ? Sb3 Yb3 Yb2 55.389(10) 27_466 27 ? Sb3 Yb3 Yb2 133.163(15) 32_444 27 ? Sb2 Yb3 Yb2 119.416(14) 5_556 27 ? Sb2 Yb3 Yb2 52.349(10) 2_554 27 ? Sb1 Yb3 Yb2 125.118(9) 25 27 ? Sb1 Yb3 Yb2 54.350(10) 20_656 27 ? Yb4 Yb3 Yb2 108.059(8) 23_665 27 ? Yb4 Yb3 Yb2 72.578(8) 20_657 27 ? Yb1 Yb3 Yb2 105.299(11) 2_554 27 ? Yb1 Yb3 Yb2 66.338(8) 5_556 27 ? Yb2 Yb3 Yb2 170.475(17) 32 27 ? Sb2 Yb4 Sb1 167.705(17) 10_454 11_545 ? Sb2 Yb4 Sb3 89.418(16) 10_454 4_464 ? Sb1 Yb4 Sb3 88.705(13) 11_545 4_464 ? Sb2 Yb4 Sb3 88.885(16) 10_454 10_564 ? Sb1 Yb4 Sb3 98.656(14) 11_545 10_564 ? Sb3 Yb4 Sb3 150.597(18) 4_464 10_564 ? Sb2 Yb4 Sb2 83.742(19) 10_454 28_557 ? Sb1 Yb4 Sb2 87.018(12) 11_545 28_557 ? Sb3 Yb4 Sb2 122.420(17) 4_464 28_557 ? Sb3 Yb4 Sb2 86.538(18) 10_564 28_557 ? Sb2 Yb4 Yb1 55.422(12) 10_454 10_454 ? Sb1 Yb4 Yb1 136.842(14) 11_545 10_454 ? Sb3 Yb4 Yb1 99.921(14) 4_464 10_454 ? Sb3 Yb4 Yb1 55.929(13) 10_564 10_454 ? Sb2 Yb4 Yb1 120.982(13) 28_557 10_454 ? Sb2 Yb4 Yb3 121.214(13) 10_454 27_566 ? Sb1 Yb4 Yb3 58.035(6) 11_545 27_566 ? Sb3 Yb4 Yb3 145.802(15) 4_464 27_566 ? Sb3 Yb4 Yb3 53.830(14) 10_564 27_566 ? Sb2 Yb4 Yb3 54.345(13) 28_557 27_566 ? Yb1 Yb4 Yb3 109.750(11) 10_454 27_566 ? Sb2 Yb4 Sb3 102.533(15) 10_454 7_446 ? Sb1 Yb4 Sb3 89.145(13) 11_545 7_446 ? Sb3 Yb4 Sb3 80.639(15) 4_464 7_446 ? Sb3 Yb4 Sb3 71.114(18) 10_564 7_446 ? Sb2 Yb4 Sb3 156.480(15) 28_557 7_446 ? Yb1 Yb4 Sb3 51.617(10) 10_454 7_446 ? Yb3 Yb4 Sb3 104.515(13) 27_566 7_446 ? Sb2 Yb4 Yb2 64.706(12) 10_454 28_556 ? Sb1 Yb4 Yb2 104.756(12) 11_545 28_556 ? Sb3 Yb4 Yb2 53.250(12) 4_464 28_556 ? Sb3 Yb4 Yb2 147.502(15) 10_564 28_556 ? Sb2 Yb4 Yb2 72.693(16) 28_557 28_556 ? Yb1 Yb4 Yb2 114.281(11) 10_454 28_556 ? Yb3 Yb4 Yb2 123.257(14) 27_566 28_556 ? Sb3 Yb4 Yb2 130.586(15) 7_446 28_556 ? Sb2 Yb4 Yb3 130.526(16) 10_454 26_556 ? Sb1 Yb4 Yb3 55.612(9) 11_545 26_556 ? Sb3 Yb4 Yb3 51.671(11) 4_464 26_556 ? Sb3 Yb4 Yb3 110.372(14) 10_564 26_556 ? Sb2 Yb4 Yb3 140.103(13) 28_557 26_556 ? Yb1 Yb4 Yb3 97.744(10) 10_454 26_556 ? Yb3 Yb4 Yb3 106.268(11) 27_566 26_556 ? Sb3 Yb4 Yb3 48.848(9) 7_446 26_556 ? Yb2 Yb4 Yb3 101.442(13) 28_556 26_556 ? Sb2 Yb4 Yb4 141.510(11) 10_454 16_556 ? Sb1 Yb4 Yb4 50.322(10) 11_545 16_556 ? Sb3 Yb4 Yb4 106.556(15) 4_464 16_556 ? Sb3 Yb4 Yb4 60.044(11) 10_564 16_556 ? Sb2 Yb4 Yb4 113.742(16) 28_557 16_556 ? Yb1 Yb4 Yb4 86.954(7) 10_454 16_556 ? Yb3 Yb4 Yb4 59.904(10) 27_566 16_556 ? Sb3 Yb4 Yb4 48.668(11) 7_446 16_556 ? Yb2 Yb4 Yb4 151.505(10) 28_556 16_556 ? Yb3 Yb4 Yb4 54.927(12) 26_556 16_556 ? Yb4 Sb1 Yb4 79.353(19) 5_556 12_453 ? Yb4 Sb1 Sb4 140.324(10) 5_556 . ? Yb4 Sb1 Sb4 140.324(10) 12_453 . ? Yb4 Sb1 Yb1 88.954(9) 5_556 32_554 ? Yb4 Sb1 Yb1 142.692(13) 12_453 32_554 ? Sb4 Sb1 Yb1 59.678(12) . 32_554 ? Yb4 Sb1 Yb1 142.692(13) 5_556 26_556 ? Yb4 Sb1 Yb1 88.954(9) 12_453 26_556 ? Sb4 Sb1 Yb1 59.678(12) . 26_556 ? Yb1 Sb1 Yb1 119.36(2) 32_554 26_556 ? Yb4 Sb1 Yb2 138.090(13) 5_556 10_454 ? Yb4 Sb1 Yb2 86.258(9) 12_453 10_454 ? Sb4 Sb1 Yb2 63.828(12) . 10_454 ? Yb1 Sb1 Yb2 79.124(13) 32_554 10_454 ? Yb1 Sb1 Yb2 75.127(15) 26_556 10_454 ? Yb4 Sb1 Yb2 86.258(10) 5_556 8 ? Yb4 Sb1 Yb2 138.090(13) 12_453 8 ? Sb4 Sb1 Yb2 63.828(12) . 8 ? Yb1 Sb1 Yb2 75.127(15) 32_554 8 ? Yb1 Sb1 Yb2 79.124(13) 26_556 8 ? Yb2 Sb1 Yb2 127.66(2) 10_454 8 ? Yb4 Sb1 Yb3 72.721(14) 5_556 25 ? Yb4 Sb1 Yb3 68.216(14) 12_453 25 ? Sb4 Sb1 Yb3 115.725(12) . 25 ? Yb1 Sb1 Yb3 141.225(7) 32_554 25 ? Yb1 Sb1 Yb3 70.041(10) 26_556 25 ? Yb2 Sb1 Yb3 136.537(11) 10_454 25 ? Yb2 Sb1 Yb3 69.944(12) 8 25 ? Yb4 Sb1 Yb3 68.216(14) 5_556 27_565 ? Yb4 Sb1 Yb3 72.721(14) 12_453 27_565 ? Sb4 Sb1 Yb3 115.725(12) . 27_565 ? Yb1 Sb1 Yb3 70.041(10) 32_554 27_565 ? Yb1 Sb1 Yb3 141.225(7) 26_556 27_565 ? Yb2 Sb1 Yb3 69.944(12) 10_454 27_565 ? Yb2 Sb1 Yb3 136.537(11) 8 27_565 ? Yb3 Sb1 Yb3 128.55(2) 25 27_565 ? Mn1 Sb2 Yb2 73.043(15) .. 28_556 ? Mn1 Sb2 Yb1 138.53(2) . . ? Yb2 Sb2 Yb1 144.972(19) 28_556 . ? Mn1 Sb2 Yb4 86.162(15) . 10_454 ? Yb2 Sb2 Yb4 141.126(19) 28_556 10_454 ? Yb1 Sb2 Yb4 69.028(13) . 10_454 ? Mn1 Sb2 Yb1 129.857(19) . 6_556 ? Yb2 Sb2 Yb1 81.584(17) 28_556 6_556 ? Yb1 Sb2 Yb1 83.276(15) . 6_556 ? Yb4 Sb2 Yb1 87.668(16) 10_454 6_556 ? Mn1 Sb2 Yb3 135.391(19) . 2 ? Yb2 Sb2 Yb3 73.203(13) 28_556 2 ? Yb1 Sb2 Yb3 72.092(13) . 2 ? Yb4 Sb2 Yb3 137.696(18) 10_454 2 ? Yb1 Sb2 Yb3 71.720(14) 6_556 2 ? Mn1 Sb2 Yb4 81.747(15) . 19_567 ? Yb2 Sb2 Yb4 84.881(16) 28_556 19_567 ? Yb1 Sb2 Yb4 85.979(15) .. 19_567 ? Yb4 Sb2 Yb4 124.928(18) 10_454 19_567 ? Yb1 Sb2 Yb4 138.662(18) 6_556 19_567 ? Yb3 Sb2 Yb4 66.987(15) 2 19_567 ? Mn1 Sb2 Yb2 63.418(13) . 19_566 ? Yb2 Sb2 Yb2 75.698(14) 28_556 19_566 ? Yb1 Sb2 Yb2 126.790(17) . 19_566 ? Yb4 Sb2 Yb2 65.600(12) 10_454 19_566 ? Yb1 Sb2 Yb2 68.797(13) 6_556 19_566 ? Yb3 Sb2 Yb2 132.399(19) 2 19_566 ? Yb4 Sb2 Yb2 143.651(17) 19_567 19_566 ? Yb3 Sb3 Yb2 139.662(19) 20_667 17_666 ? Yb3 Sb3 Yb1 125.551(18) 20_667 16_556 ? Yb2 Sb3 Yb1 76.936(14) 17_666 16_556 ? Yb3 Sb3 Yb4 75.281(13) 20_667 3_655 ? Yb2 Sb3 Yb4 72.838(14) 17_666 3_655 ? Yb1 Sb3 Yb4 87.307(16) 16_556 3_655 ? Yb3 Sb3 Yb1 138.123(18) 20_667 1_665 ? Yb2 Sb3 Yb1 76.817(16) 17_666 1_665 ? Yb1 Sb3 Yb1 72.375(15) 16_556 1_665 ? Yb4 Sb3 Yb1 146.594(19) 3_655 1_665 ? Yb3 Sb3 Yb4 70.307(15) 20_667 10_564 ? Yb2 Sb3 Yb4 138.292(18) 17_666 10_564 ? Yb1 Sb3 Yb4 110.951(18) 16_556 10_564 ? Yb4 Sb3 Yb4 145.523(19) 3_655 10_564 ? Yb1 Sb3 Yb4 67.833(16) 1_665 10_564 ? Yb3 Sb3 Yb2 72.633(13) 20_667 1_666 ? Yb2 Sb3 Yb2 81.130(15) 17_666 1_666 ? Yb1 Sb3 Yb2 158.066(19) 16_556 1_666 ? Yb4 Sb3 Yb2 86.130(16) 3_655 1_666 ? Yb1 Sb3 Yb2 102.805(17) 1_665 1_666 ? Yb4 Sb3 Yb2 85.694(16) 10_564 1_666 ? Yb3 Sb3 Yb4 68.179(12) 20_667 7_556 ? Yb2 Sb3 Yb4 137.731(17) 17_666 7_556 ? Yb1 Sb3 Yb4 62.107(12) 16_556 7_556 ? Yb4 Sb3 Yb4 94.217(15) 3_655 7_556 ? Yb1 Sb3 Yb4 98.970(16) 1_665 7_556 ? Yb4 Sb3 Yb4 71.289(14) 10_564 7_556 ? Yb2 Sb3 Yb4 139.280(17) 1_666 7_556 ? Yb1 Sb4 Yb1 72.535(12) 26_556 23_565 ? Yb1 Sb4 Yb1 142.180(13) 26_556 17_556 ? Yb1 Sb4 Yb1 120.676(11) 23_565 17_556 ? Yb1 Sb4 Yb1 120.676(11) 26_556 32_554 ? Yb1 Sb4 Yb1 142.180(13) 23_565 32_554 ? Yb1 Sb4 Yb1 72.535(12) 17_556 32_554 ? Yb1 Sb4 Sb1 60.338(6) 26_556 . ? Yb1 Sb4 Sb1 119.662(6) 23_565 . ? Yb1 Sb4 Sb1 119.662(6) 17_556 . ? Yb1 Sb4 Sb1 60.338(6) 32_554 . ? Yb1 Sb4 Sb1 119.662(6) 26_556 10_454 ? Yb1 Sb4 Sb1 60.338(6) 23_565 10_454 ? Yb1 Sb4 Sb1 60.338(6) 17_556 10_454 ? Yb1 Sb4 Sb1 119.662(6) 32_554 10_454 ? Sb1 Sb4 Sb1 180.0 . 10_454 ? Yb1 Sb4 Yb2 77.345(9) 26_556 8 ? Yb1 Sb4 Yb2 142.443(8) 23_565 8 ? Yb1 Sb4 Yb2 73.204(9) 17_556 8 ? Yb1 Sb4 Yb2 73.458(12) 32_554 8 ? Sb1 Sb4 Yb2 59.402(7) . 8 ? Sb1 Sb4 Yb2 120.598(7) 10_454 8 ? Yb1 Sb4 Yb2 73.458(12) 26_556 10_454 ? Yb1 Sb4 Yb2 73.204(9) 23_565 10_454 ? Yb1 Sb4 Yb2 142.443(8) 17_556 10_454 ? Yb1 Sb4 Yb2 77.345(9) 32_554 10_454 ? Sb1 Sb4 Yb2 59.402(7) . 10_454 ? Sb1 Sb4 Yb2 120.598(7) 10_454 10_454 ? Yb2 Sb4 Yb2 118.805(14) 8 10_454 ? Yb1 Sb4 Yb2 73.204(9) 26_556 15_444 ? Yb1 Sb4 Yb2 73.458(12) 23_565 15_444 ? Yb1 Sb4 Yb2 77.345(9) 17_556 15_444 ? Yb1 Sb4 Yb2 142.443(8) 32_554 15_444 ? Sb1 Sb4 Yb2 120.598(7) . 15_444 ? Sb1 Sb4 Yb2 59.402(7) 10_454 15_444 ? Yb2 Sb4 Yb2 76.780(16) 8 15_444 ? Yb2 Sb4 Yb2 138.320(12) 10_454 15_444 ? Yb1 Sb4 Yb2 142.443(8) 26_556 . ? Yb1 Sb4 Yb2 77.345(9) 23_565 . ? Yb1 Sb4 Yb2 73.458(12) 17_556 . ? Yb1 Sb4 Yb2 73.205(9) 32_554 . ? Sb1 Sb4 Yb2 120.598(7) . . ? Sb1 Sb4 Yb2 59.402(7) 10_454 . ? Yb2 Sb4 Yb2 138.320(12) 8 . ? Yb2 Sb4 Yb2 76.780(16) 10_454 . ? Yb2 Sb4 Yb2 118.804(14) 15_444 . ? Sb2 Mn1 Sb2 117.61(2) 28_557 19_567 ? Sb2 Mn1 Sb2 105.563(11) 28_557 10_454 ? Sb2 Mn1 Sb2 105.563(11) 19_567 10_454 ? Sb2 Mn1 Sb2 105.564(11) 28_557 . ? Sb2 Mn1 Sb2 105.562(11) 19_567 . ? Sb2 Mn1 Sb2 117.61(2) 10_454 . ? Sb2 Mn1 Yb2 58.612(13) 28_557 10_455 ? Sb2 Mn1 Yb2 72.273(14) 19_567 10_455 ? Sb2 Mn1 Yb2 84.668(16) 10_454 10_455 ? Sb2 Mn1 Yb2 156.669(12) . 10_455 ? Sb2 Mn1 Yb2 156.669(12) 28_557 19_566 ? Sb2 Mn1 Yb2 84.668(16) 19_567 19_566 ? Sb2 Mn1 Yb2 58.612(13) 10_454 19_566 ? Sb2 Mn1 Yb2 72.273(14) .. 19_566 ? Yb2 Mn1 Yb2 129.396(10) 10_455 19_566 ? Sb2 Mn1 Yb2 84.668(16) 28_557 28_556 ? Sb2 Mn1 Yb2 156.669(12) 19_567 28_556 ? Sb2 Mn1 Yb2 72.273(14) 10_454 28_556 ? Sb2 Mn1 Yb2 58.614(13) .. 28_556 ? Yb2 Mn1 Yb2 129.396(10) 10_455 28_556 ? Yb2 Mn1 Yb2 74.375(16) 19_566 28_556 ? Sb2 Mn1 Yb2 72.273(14) 28_557 1_556 ? Sb2 Mn1 Yb2 58.612(13) 19_567 1_556 ? Sb2 Mn1 Yb2 156.669(12) 10_454 1_556 ? Sb2 Mn1 Yb2 84.667(16) . 1_556 ? Yb2 Mn1 Yb2 74.375(15) 10_455 1_556 ? Yb2 Mn1 Yb2 129.396(10) 19_566 1_556 ? Yb2 Mn1 Yb2 129.396(10) 28_556 1_556 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 34.18 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.923 _refine_diff_density_min -2.814 _refine_diff_density_rms 0.480