#------------------------------------------------------------------------------ #$Date: 2026-06-24 00:18:51 +0100 (Wed, 24 Jun 2026) $ #$Revision: 306628 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/11/7721155.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_7721155 loop_ _publ_author_name 'Edirisinghe, Chirantha' 'Jana, Subhendu' 'Gabilondo, Eric' 'Halasyamani, P. Shiv' 'Maggard, Paul' _publ_section_title ; Synthesis of Filled \b-Mn-Type Ternary Tellurides Using a Boron-Tellurium Reaction Mixture ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00913A _journal_year 2026 _chemical_formula_moiety 'Ga3 Na Te5' _chemical_formula_sum 'Ga3 Na Te5' _chemical_formula_weight 870.15 _space_group_crystal_system trigonal _space_group_IT_number 155 _space_group_name_Hall 'R 3 2"' _space_group_name_H-M_alt 'R 3 2 :H' _audit_creation_date 2026-02-03 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-06-02 deposited with the CCDC. 2026-06-23 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 12 _cell_length_a 14.6051(5) _cell_length_b 14.6051(5) _cell_length_c 17.7702(5) _cell_measurement_reflns_used 3800 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 32.2440 _cell_measurement_theta_min 2.8020 _cell_volume 3282.71(18) _computing_cell_refinement 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_data_collection 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_data_reduction 'CrysAlisPro 1.171.44.122a (Rigaku OD, 2025)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment air _diffrn_ambient_temperature 300(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.841 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -51.00 -26.00 0.50 2.00 -- 6.07 -19.00-120.00 50 2 \w -29.00 20.00 0.50 2.00 -- -5.13 78.00 -3.00 98 3 \w -33.00 13.00 0.50 2.00 -- -5.13 84.00 104.00 92 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix-Arc 100' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0382965333 _diffrn_orient_matrix_UB_12 -0.0114030333 _diffrn_orient_matrix_UB_13 -0.0148641333 _diffrn_orient_matrix_UB_21 -0.0409308333 _diffrn_orient_matrix_UB_22 -0.0502270667 _diffrn_orient_matrix_UB_23 -0.0120763667 _diffrn_orient_matrix_UB_31 -0.0021332333 _diffrn_orient_matrix_UB_32 0.0221480333 _diffrn_orient_matrix_UB_33 -0.0350130667 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_unetI/netI 0.0445 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.841 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 5399 _diffrn_reflns_point_group_measured_fraction_full 0.911 _diffrn_reflns_point_group_measured_fraction_max 0.746 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.953 _diffrn_reflns_theta_min 2.802 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 20.367 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.74204 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.44.122a (Rigaku Oxford Diffraction, 2025) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 5.282 _exptl_crystal_description plate _exptl_crystal_F_000 4368 _exptl_crystal_size_max 0.06 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.928 _refine_diff_density_min -0.974 _refine_diff_density_rms 0.233 _refine_ls_abs_structure_details ; Flack x determined using 634 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.04(3) _refine_ls_extinction_coef 0.000029(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2019/2 (Sheldrick 2019)' _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 58 _refine_ls_number_reflns 1902 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0285 _refine_ls_R_factor_gt 0.0251 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0019P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0393 _refine_ls_wR_factor_ref 0.0404 _reflns_Friedel_coverage 0.610 _reflns_Friedel_fraction_full 0.805 _reflns_Friedel_fraction_max 0.629 _reflns_number_gt 1773 _reflns_number_total 1902 _reflns_threshold_expression 'I > 2\s(I)' _publcif_datablock.id {6e1fbee6-e9b5-4a13-83c7-12b19e024ce5} _cod_data_source_file d6dt00913a2.cif _cod_data_source_block naga3te5 _cod_original_cell_volume 3282.7(2) _cod_original_sg_symbol_H-M 'R 3 2' _cod_database_code 7721155 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula NaGa3Te5 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _exptl_absorpt_special_details multi-scan _diffrn_oxdiff_digest_hkl ; 432f0f7126592344438d32b0bd0451dba2803e ; _diffrn_oxdiff_digest_od_ed ; ; _diffrn_oxdiff_measurement_exp_name CE44G_a_BCM_oct23.par _olex2_refinement_description ; ; _shelx_res_file ; TITL ce44g_a_bcm_oct23_auto_a.res in R32 naga3te5.res created by SHELXL-2019/3 at 16:30:03 on 03-Feb-2026 REM Old TITL CE44G_a_BCM_oct23_auto in R-3m REM SHELXT solution in R32: R1 0.026, Rweak 0.017, Alpha 0.001 REM 0.000 for 0 systematic absences, Orientation as input REM Flack x = 0.048 ( 0.027 ) from 500 Parsons' quotients REM Formula found by SHELXT: Ga3 Na Te5 CELL 0.71073 14.6051 14.6051 17.7702 90 90 120 ZERR 12 0.0005 0.0005 0.0005 0 0 0 LATT -3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM +Y,+X,-Z SYMM -Y+X,-Y,-Z SYMM -X,-X+Y,-Z SFAC Ga Na Te UNIT 36 12 60 L.S. 6 0 0 PLAN 6 TEMP 20 CONF list 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.001900 EXTI 0.000029 FVAR 0.07820 NA1 2 0.743192 0.743192 0.500000 10.50000 0.04098 0.04098 = 0.02963 0.00069 -0.00069 0.03068 NA2 2 0.666667 0.333333 0.333333 10.16667 0.02888 0.02888 = 0.02193 0.00000 0.00000 0.01444 GA1 1 0.477205 0.257987 0.596587 11.00000 0.01348 0.01447 = 0.01427 -0.00047 -0.00075 0.00710 GA2 1 0.338667 0.257169 0.414886 11.00000 0.01544 0.01456 = 0.01249 0.00112 0.00014 0.00766 TE1 3 0.477044 0.205145 0.455797 11.00000 0.01621 0.01932 = 0.01332 -0.00046 0.00063 0.01111 TE2 3 0.466751 0.432958 0.604084 11.00000 0.01343 0.01322 = 0.01239 0.00043 0.00071 0.00659 TE3 3 0.172407 0.172407 0.500000 10.50000 0.01397 0.01397 = 0.01556 -0.00112 0.00112 0.00553 TE4 3 0.666667 0.755003 0.333333 10.50000 0.01517 0.01514 = 0.01606 0.00172 0.00345 0.00758 TE5 3 0.666667 0.333333 0.662093 10.33333 0.01169 0.01169 = 0.01243 0.00000 0.00000 0.00584 HKLF 4 REM ce44g_a_bcm_oct23_auto_a.res in R32 REM wR2 = 0.0404, GooF = S = 0.997, Restrained GooF = 0.997 for all data REM R1 = 0.0251 for 1773 Fo > 4sig(Fo) and 0.0285 for all 1902 data REM 58 parameters refined using 0 restraints END WGHT 0.0019 0.0000 REM Highest difference peak 0.928, deepest hole -0.974, 1-sigma level 0.233 Q1 1 0.1650 0.0921 0.4933 11.00000 0.05 0.93 Q2 1 0.6051 0.2720 0.6565 11.00000 0.05 0.90 Q3 1 0.4938 0.3333 0.3333 10.50000 0.05 0.89 Q4 1 0.4209 0.3320 0.4078 11.00000 0.05 0.89 Q5 1 0.2097 0.2166 0.3544 11.00000 0.05 0.88 Q6 1 0.1105 0.1105 0.5000 10.50000 0.05 0.87 ; _shelx_res_checksum 11414 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.243 _oxdiff_exptl_absorpt_empirical_full_min 0.843 _publcif_funding_html ; ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Na1 Na 0.7432(4) 0.7432(4) 0.500000 0.0327(14) Uani 1 2 d S T P . . Na2 Na 0.666667 0.333333 0.333333 0.027(2) Uani 1 6 d S T P . . Ga1 Ga 0.47720(7) 0.25799(8) 0.59659(5) 0.0140(2) Uani 1 1 d . . . . . Ga2 Ga 0.33867(8) 0.25717(8) 0.41489(4) 0.0141(2) Uani 1 1 d . . . . . Te1 Te 0.47704(5) 0.20515(5) 0.45580(3) 0.01529(14) Uani 1 1 d . . . . . Te2 Te 0.46675(4) 0.43296(4) 0.60408(3) 0.01305(13) Uani 1 1 d . . . . . Te3 Te 0.17241(6) 0.17241(6) 0.500000 0.01515(18) Uani 1 2 d S T P . . Te4 Te 0.666667 0.75500(6) 0.333333 0.01545(18) Uani 1 2 d S T P . . Te5 Te 0.666667 0.333333 0.66209(4) 0.0119(2) Uani 1 3 d S T P . . 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 Na1 0.041(3) 0.041(3) 0.030(3) 0.0007(12) -0.0007(12) 0.031(3) Na2 0.029(4) 0.029(4) 0.022(4) 0.000 0.000 0.0144(18) Ga1 0.0135(5) 0.0145(5) 0.0143(4) -0.0005(3) -0.0007(3) 0.0071(4) Ga2 0.0154(5) 0.0146(5) 0.0125(4) 0.0011(3) 0.0001(3) 0.0077(4) Te1 0.0162(3) 0.0193(3) 0.0133(2) -0.0005(2) 0.0006(2) 0.0111(3) Te2 0.0134(3) 0.0132(3) 0.0124(2) 0.0004(2) 0.00071(19) 0.0066(3) Te3 0.0140(3) 0.0140(3) 0.0156(3) -0.00112(15) 0.00112(15) 0.0055(4) Te4 0.0152(4) 0.0151(3) 0.0161(3) 0.00172(15) 0.0034(3) 0.0076(2) Te5 0.0117(3) 0.0117(3) 0.0124(4) 0.000 0.000 0.00584(16) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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' 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 Te1 Na1 Te1 115.3(2) 3_665 6_666 ? Te1 Na1 Te3 82.56(3) 6_666 2_665 ? Te1 Na1 Te3 159.27(14) 3_665 2_665 ? Te1 Na1 Te3 82.56(3) 3_665 3_665 ? Te1 Na1 Te3 159.27(14) 6_666 3_665 ? Te3 Na1 Te3 82.38(15) 3_665 2_665 ? Te4 Na1 Te1 88.66(8) . 3_665 ? Te4 Na1 Te1 88.66(8) 9_565 6_666 ? Te4 Na1 Te1 82.26(7) 9_565 3_665 ? Te4 Na1 Te1 82.25(7) . 6_666 ? Te4 Na1 Te3 83.18(6) . 2_665 ? Te4 Na1 Te3 83.18(6) 9_565 3_665 ? Te4 Na1 Te3 109.94(10) 9_565 2_665 ? Te4 Na1 Te3 109.94(10) . 3_665 ? Te4 Na1 Te4 163.0(2) . 9_565 ? Te1 Na2 Te1 80.660(14) 17 16_545 ? Te1 Na2 Te1 80.659(14) 2_655 . ? Te1 Na2 Te1 80.660(15) 17 18_655 ? Te1 Na2 Te1 80.660(15) 3_665 . ? Te1 Na2 Te1 162.88(2) 3_665 16_545 ? Te1 Na2 Te1 111.91(2) 2_655 16_545 ? Te1 Na2 Te1 111.92(2) 3_665 18_655 ? Te1 Na2 Te1 89.752(19) . 16_545 ? Te1 Na2 Te1 80.659(14) 16_545 18_655 ? Te1 Na2 Te1 89.750(19) 2_655 18_655 ? Te1 Na2 Te1 162.88(2) 17 2_655 ? Te1 Na2 Te1 162.88(2) . 18_655 ? Te1 Na2 Te1 80.660(14) 2_655 3_665 ? Te1 Na2 Te1 111.92(2) 17 . ? Te1 Na2 Te1 89.752(19) 17 3_665 ? Te1 Ga1 Te2 109.99(4) . . ? Te1 Ga1 Te4 107.02(4) . 7_445 ? Te1 Ga1 Te5 112.63(4) . . ? Te2 Ga1 Te5 97.37(3) . . ? Te4 Ga1 Te2 118.90(4) 7_445 . ? Te4 Ga1 Te5 110.87(3) 7_445 . ? Te1 Ga2 Te2 104.69(4) . 15_554 ? Te1 Ga2 Te2 109.85(4) . 4_556 ? Te2 Ga2 Te2 98.32(3) 15_554 4_556 ? Te3 Ga2 Te1 112.20(3) . . ? Te3 Ga2 Te2 116.32(4) . 4_556 ? Te3 Ga2 Te2 114.10(4) . 15_554 ? Na1 Te1 Na2 149.60(3) 2_655 . ? Ga1 Te1 Na1 83.92(3) . 2_655 ? Ga1 Te1 Na2 126.20(3) . . ? Ga2 Te1 Na1 77.18(10) . 2_655 ? Ga2 Te1 Na2 101.91(3) . . ? Ga2 Te1 Ga1 93.87(3) . . ? Ga1 Te2 Ga2 95.76(4) . 4_556 ? Ga1 Te2 Ga2 96.86(3) . 8 ? Ga2 Te2 Ga2 81.30(3) 8 4_556 ? Na1 Te3 Na1 157.62(15) 2_655 3_565 ? Ga2 Te3 Na1 121.85(6) . 3_565 ? Ga2 Te3 Na1 75.34(6) . 2_655 ? Ga2 Te3 Na1 121.85(6) 4_556 2_655 ? Ga2 Te3 Na1 75.34(6) 4_556 3_565 ? Ga2 Te3 Ga2 89.91(5) . 4_556 ? Na1 Te4 Na1 153.58(13) . 14_654 ? Ga1 Te4 Na1 83.97(4) 13_554 14_654 ? Ga1 Te4 Na1 110.69(12) 13_554 . ? Ga1 Te4 Na1 110.69(12) 6_666 14_654 ? Ga1 Te4 Na1 83.97(4) 6_666 . ? Ga1 Te4 Ga1 114.18(5) 6_666 13_554 ? Ga1 Te5 Ga1 102.52(3) . 3_665 ? Ga1 Te5 Ga1 102.52(3) 2_655 3_665 ? Ga1 Te5 Ga1 102.52(3) . 2_655 ? 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 Na1 Te1 3.210(3) 3_665 ? Na1 Te1 3.210(3) 6_666 ? Na1 Te3 3.311(5) 3_665 ? Na1 Te3 3.311(5) 2_665 ? Na1 Te4 3.2005(10) . ? Na1 Te4 3.2006(10) 9_565 ? Na2 Te1 3.2750(6) 3_665 ? Na2 Te1 3.2751(6) 18_655 ? Na2 Te1 3.2751(6) 16_545 ? Na2 Te1 3.2750(6) 17 ? Na2 Te1 3.2750(6) 2_655 ? Na2 Te1 3.2750(6) . ? Ga1 Te1 2.6179(10) . ? Ga1 Te2 2.6385(11) . ? Ga1 Te4 2.6266(10) 7_445 ? Ga1 Te5 2.6792(10) . ? Ga2 Te1 2.5934(11) . ? Ga2 Te2 2.6766(11) 4_556 ? Ga2 Te2 2.6661(9) 15_554 ? Ga2 Te3 2.5905(11) . ?