# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is © The Royal Society of Chemistry 2012 data_global _journal_coden_Cambridge 1145 loop_ _publ_author_name 'Zhang, Junjie' 'Zhang, Zhonghan' 'Sun, Youxuan' 'Zhang, Chengqian' 'Zhang, Shaojun' 'Liu, Yang' 'Tao, Xutang' _publ_contact_author_name 'Tao, Xutang' _publ_contact_author_email txt@sdu.edu.cn _publ_section_title ; MgTeMoO6: A Neutral Layered Material Showing Strong Second-harmonic Generation ; # Attachment '- MgTeMoO6.cif' data_xx _database_code_depnum_ccdc_archive 'CCDC 867314' #TrackingRef '- MgTeMoO6.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Mg Mo O6 Te' _chemical_formula_sum 'Mg Mo O6 Te' _chemical_formula_weight 343.85 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2 _symmetry_space_group_name_Hall 'P 2 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' _cell_length_a 5.03780(10) _cell_length_b 5.26910(10) _cell_length_c 8.8985(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 236.208(8) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 1049 _cell_measurement_theta_min 4.50 _cell_measurement_theta_max 27.36 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.835 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 308 _exptl_absorpt_coefficient_mu 8.907 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5011 _exptl_absorpt_correction_T_max 0.7760 _exptl_absorpt_process_details 'APEX2 Software Suite (Bruker,2005)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX2 CCD area-detector diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 1329 _diffrn_reflns_av_R_equivalents 0.0181 _diffrn_reflns_av_sigmaI/netI 0.0250 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 27.36 _reflns_number_total 534 _reflns_number_gt 527 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 Software Suite (Bruker,2005)' _computing_cell_refinement 'APEX2 Software Suite (Bruker,2005)' _computing_data_reduction 'APEX2 Software Suite (Bruker,2005)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. ; _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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens ? _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0285(15) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.04(4) _refine_ls_number_reflns 534 _refine_ls_number_parameters 44 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0150 _refine_ls_R_factor_gt 0.0149 _refine_ls_wR_factor_ref 0.0373 _refine_ls_wR_factor_gt 0.0372 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.000 _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 Te Te 0.0000 0.0000 0.24334(3) 0.00656(12) Uani 1 2 d S . . Mo Mo 0.0000 0.0000 0.69134(4) 0.00827(12) Uani 1 2 d S . . Mg Mg 0.0000 0.5000 0.03086(16) 0.0093(3) Uani 1 2 d S . . O1 O 0.2219(5) 0.1697(5) 0.1058(3) 0.0105(5) Uani 1 1 d . . . O2 O 0.2351(5) 0.6741(6) 0.2052(3) 0.0110(5) Uani 1 1 d . . . O3 O 0.3539(6) 0.2854(5) 0.4250(3) 0.0153(6) Uani 1 1 d . . . 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 Te 0.00579(17) 0.00598(16) 0.00789(17) 0.000 0.000 0.00029(18) Mo 0.00604(19) 0.00853(19) 0.0102(2) 0.000 0.000 -0.0028(3) Mg 0.0079(7) 0.0082(7) 0.0118(8) 0.000 0.000 -0.0005(11) O1 0.0096(12) 0.0080(11) 0.0140(12) 0.0040(12) 0.0046(13) 0.0010(9) O2 0.0090(14) 0.0119(12) 0.0121(13) -0.0006(11) -0.0023(12) 0.0036(10) O3 0.0138(14) 0.0158(14) 0.0164(16) 0.0010(12) 0.0010(12) -0.0017(13) _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 Te O1 1.883(3) 2 ? Te O1 1.883(3) . ? Te O2 2.114(3) 1_545 ? Te O2 2.114(3) 2_565 ? Te Mg 3.2428(8) 1_545 ? Te Mg 3.2428(8) . ? Mo O3 1.701(3) 3_546 ? Mo O3 1.701(3) 4_456 ? Mo O2 1.863(3) 3_546 ? Mo O2 1.863(3) 4_456 ? Mg O1 2.060(3) 4_455 ? Mg O1 2.060(3) 3 ? Mg O2 2.156(3) . ? Mg O2 2.156(3) 2_565 ? Mg O1 2.173(3) 2_565 ? Mg O1 2.173(3) . ? Mg Te 3.2428(8) 1_565 ? Mg Mg 3.6861(4) 3_445 ? Mg Mg 3.6861(4) 3 ? Mg Mg 3.6861(4) 3_455 ? Mg Mg 3.6861(4) 3_545 ? O1 Mg 2.060(3) 3_545 ? O2 Mo 1.863(3) 3_556 ? O2 Te 2.114(3) 1_565 ? O3 Mo 1.701(3) 3_556 ? 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 O1 Te O1 98.96(18) 2 . ? O1 Te O2 80.93(10) 2 1_545 ? O1 Te O2 87.06(11) . 1_545 ? O1 Te O2 87.06(11) 2 2_565 ? O1 Te O2 80.93(10) . 2_565 ? O2 Te O2 161.50(15) 1_545 2_565 ? O1 Te Mg 40.13(8) 2 1_545 ? O1 Te Mg 90.40(9) . 1_545 ? O2 Te Mg 41.08(7) 1_545 1_545 ? O2 Te Mg 124.50(8) 2_565 1_545 ? O1 Te Mg 90.40(9) 2 . ? O1 Te Mg 40.13(8) . . ? O2 Te Mg 124.50(8) 1_545 . ? O2 Te Mg 41.08(7) 2_565 . ? Mg Te Mg 108.67(4) 1_545 . ? O3 Mo O3 105.0(2) 3_546 4_456 ? O3 Mo O2 108.56(13) 3_546 3_546 ? O3 Mo O2 106.48(13) 4_456 3_546 ? O3 Mo O2 106.48(13) 3_546 4_456 ? O3 Mo O2 108.56(13) 4_456 4_456 ? O2 Mo O2 120.75(17) 3_546 4_456 ? O1 Mg O1 107.61(17) 4_455 3 ? O1 Mg O2 169.45(12) 4_455 . ? O1 Mg O2 82.33(11) 3 . ? O1 Mg O2 82.33(11) 4_455 2_565 ? O1 Mg O2 169.45(12) 3 2_565 ? O2 Mg O2 88.01(16) . 2_565 ? O1 Mg O1 100.32(7) 4_455 2_565 ? O1 Mg O1 100.57(7) 3 2_565 ? O2 Mg O1 73.81(10) . 2_565 ? O2 Mg O1 80.64(11) 2_565 2_565 ? O1 Mg O1 100.57(7) 4_455 . ? O1 Mg O1 100.32(7) 3 . ? O2 Mg O1 80.64(11) . . ? O2 Mg O1 73.81(10) 2_565 . ? O1 Mg O1 144.25(17) 2_565 . ? O1 Mg Te 134.20(8) 4_455 1_565 ? O1 Mg Te 89.52(8) 3 1_565 ? O2 Mg Te 40.09(7) . 1_565 ? O2 Mg Te 85.77(9) 2_565 1_565 ? O1 Mg Te 33.95(7) 2_565 1_565 ? O1 Mg Te 118.14(9) . 1_565 ? O1 Mg Te 89.52(8) 4_455 . ? O1 Mg Te 134.20(8) 3 . ? O2 Mg Te 85.77(9) . . ? O2 Mg Te 40.09(7) 2_565 . ? O1 Mg Te 118.14(9) 2_565 . ? O1 Mg Te 33.95(7) . . ? Te Mg Te 108.67(4) 1_565 . ? O1 Mg Mg 30.33(8) 4_455 3_445 ? O1 Mg Mg 133.41(10) 3 3_445 ? O2 Mg Mg 141.87(10) . 3_445 ? O2 Mg Mg 55.10(8) 2_565 3_445 ? O1 Mg Mg 105.46(7) 2_565 3_445 ? O1 Mg Mg 79.92(7) . 3_445 ? Te Mg Mg 131.88(4) 1_565 3_445 ? Te Mg Mg 60.41(2) . 3_445 ? O1 Mg Mg 133.41(10) 4_455 3 ? O1 Mg Mg 30.33(8) 3 3 ? O2 Mg Mg 55.10(8) . 3 ? O2 Mg Mg 141.87(10) 2_565 3 ? O1 Mg Mg 79.92(7) 2_565 3 ? O1 Mg Mg 105.46(7) . 3 ? Te Mg Mg 60.41(2) 1_565 3 ? Te Mg Mg 131.88(4) . 3 ? Mg Mg Mg 162.86(9) 3_445 3 ? O1 Mg Mg 75.97(8) 4_455 3_455 ? O1 Mg Mg 93.81(8) 3 3_455 ? O2 Mg Mg 100.28(8) . 3_455 ? O2 Mg Mg 92.06(7) 2_565 3_455 ? O1 Mg Mg 28.59(7) 2_565 3_455 ? O1 Mg Mg 165.83(8) . 3_455 ? Te Mg Mg 60.41(2) 1_565 3_455 ? Te Mg Mg 131.88(4) . 3_455 ? Mg Mg Mg 91.241(13) 3_445 3_455 ? Mg Mg Mg 86.212(12) 3 3_455 ? O1 Mg Mg 93.81(8) 4_455 3_545 ? O1 Mg Mg 75.97(8) 3 3_545 ? O2 Mg Mg 92.06(7) . 3_545 ? O2 Mg Mg 100.28(8) 2_565 3_545 ? O1 Mg Mg 165.83(8) 2_565 3_545 ? O1 Mg Mg 28.59(7) . 3_545 ? Te Mg Mg 131.88(4) 1_565 3_545 ? Te Mg Mg 60.41(2) . 3_545 ? Mg Mg Mg 86.212(12) 3_445 3_545 ? Mg Mg Mg 91.241(13) 3 3_545 ? Mg Mg Mg 162.86(9) 3_455 3_545 ? Te O1 Mg 125.54(14) . 3_545 ? Te O1 Mg 105.92(11) . . ? Mg O1 Mg 121.09(14) 3_545 . ? Mo O2 Te 136.23(15) 3_556 1_565 ? Mo O2 Mg 122.65(15) 3_556 . ? Te O2 Mg 98.83(10) 1_565 . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 27.36 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.718 _refine_diff_density_min -0.839 _refine_diff_density_rms 0.153