# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_La2CuSbS5
_database_code_depnum_ccdc_archive 'CCDC 1883608'
loop_
_audit_author_name
_audit_author_address
'Hua Lin'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2018-12-07 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Cu La2 S5 Sb'
_chemical_formula_weight         623.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_H-M_alt        'I m a 2'
_space_group_name_Hall           'I 2 -2a'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'

_cell_length_a                   13.382(6)
_cell_length_b                   7.558(3)
_cell_length_c                   7.635(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     772.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1174
_cell_measurement_theta_min      3.0444
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Flake
_exptl_crystal_colour            Dark-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.363
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    18.266
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            2833
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             875
_reflns_number_gt                866
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+75.9210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         875
_refine_ls_number_parameters     48
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_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_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
La1 La 0.0000 0.0000 0.0011(2) 0.0115(4) Uani 1 2 d S T P . .
La2 La 0.2500 0.1341(2) 0.3864(3) 0.0117(4) Uani 1 2 d S T P . .
Cu Cu 0.0000 0.0000 0.5400(8) 0.054(2) Uani 1 2 d S T P . .
Sb Sb 0.2500 0.6716(3) 0.2188(3) 0.0160(5) Uani 1 2 d S T P . .
S1 S 0.2500 0.5083(10) 0.5015(13) 0.0189(16) Uani 1 2 d S T P . .
S2 S 0.1054(4) 0.3197(7) 0.1744(6) 0.0106(10) Uani 1 1 d . . . . .
S3 S 0.6037(4) 0.1644(7) 0.3295(7) 0.0100(10) Uani 1 1 d . . . . .


_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
La1 S2 3.095(5) . ?
La1 S2 3.095(5) 2 ?
La1 S3 3.123(5) 3_455 ?
La1 S3 3.123(5) 4 ?
La1 S2 3.172(5) 8_444 ?
La1 S2 3.172(5) 7_454 ?
La1 S3 3.174(5) 5_444 ?
La1 S3 3.174(5) 6_554 ?
La1 S1 3.3461(14) 6_554 ?
La1 S1 3.3461(14) 5_444 ?
La1 Cu 3.520(7) 1_554 ?
La2 S2 2.886(5) . ?
La2 S2 2.886(5) 4 ?
La2 S2 2.950(5) 6 ?
La2 S2 2.950(5) 7_455 ?
La2 S1 2.961(8) . ?
La2 S3 3.019(6) 3_455 ?
La2 S3 3.019(6) 2_655 ?
La2 S1 3.130(10) 6_554 ?
La2 Sb 3.432(3) 6 ?
La2 Sb 3.723(3) 1_545 ?
La2 La2 4.1999(19) 6_554 ?
La2 La2 4.200(2) 6 ?
Cu S2 2.214(6) 7_455 ?
Cu S2 2.214(6) 8_445 ?
Cu S3 2.460(7) 4 ?
Cu S3 2.460(7) 3_455 ?
Cu La1 3.520(7) 1_556 ?
Sb S3 2.467(6) 2_665 ?
Sb S3 2.467(6) 3_465 ?
Sb S1 2.486(10) . ?
Sb S1 2.934(9) 6_564 ?
Sb La2 3.432(3) 6_554 ?
Sb La2 3.723(3) 1_565 ?
S1 Sb 2.934(9) 6_565 ?
S1 La2 3.130(10) 6 ?
S1 La1 3.3461(14) 5 ?
S1 La1 3.3461(14) 7_455 ?
S2 Cu 2.214(6) 7_454 ?
S2 La2 2.950(5) 6_554 ?
S2 La1 3.173(5) 7_455 ?
S3 Cu 2.460(7) 3 ?
S3 Sb 2.467(6) 2_665 ?
S3 La2 3.019(6) 2_655 ?
S3 La1 3.123(5) 3 ?
S3 La1 3.174(5) 5 ?

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
S2 La1 S2 129.37(19) . 2 ?
S2 La1 S3 76.39(14) . 3_455 ?
S2 La1 S3 63.17(14) 2 3_455 ?
S2 La1 S3 63.17(14) . 4 ?
S2 La1 S3 76.39(14) 2 4 ?
S3 La1 S3 73.2(2) 3_455 4 ?
S2 La1 S2 150.93(18) . 8_444 ?
S2 La1 S2 78.36(9) 2 8_444 ?
S3 La1 S2 131.13(13) 3_455 8_444 ?
S3 La1 S2 127.18(13) 4 8_444 ?
S2 La1 S2 78.36(9) . 7_454 ?
S2 La1 S2 150.93(18) 2 7_454 ?
S3 La1 S2 127.18(13) 3_455 7_454 ?
S3 La1 S2 131.13(13) 4 7_454 ?
S2 La1 S2 76.37(19) 8_444 7_454 ?
S2 La1 S3 126.95(13) . 5_444 ?
S2 La1 S3 75.64(13) 2 5_444 ?
S3 La1 S3 79.59(10) 3_455 5_444 ?
S3 La1 S3 147.50(18) 4 5_444 ?
S2 La1 S3 61.76(13) 8_444 5_444 ?
S2 La1 S3 79.88(14) 7_454 5_444 ?
S2 La1 S3 75.64(13) . 6_554 ?
S2 La1 S3 126.95(13) 2 6_554 ?
S3 La1 S3 147.50(18) 3_455 6_554 ?
S3 La1 S3 79.59(10) 4 6_554 ?
S2 La1 S3 79.88(14) 8_444 6_554 ?
S2 La1 S3 61.76(13) 7_454 6_554 ?
S3 La1 S3 131.25(19) 5_444 6_554 ?
S2 La1 S1 63.80(17) . 6_554 ?
S2 La1 S1 116.15(17) 2 6_554 ?
S3 La1 S1 63.1(2) 3_455 6_554 ?
S3 La1 S1 116.8(2) 4 6_554 ?
S2 La1 S1 115.93(19) 8_444 6_554 ?
S2 La1 S1 64.16(19) 7_454 6_554 ?
S3 La1 S1 63.15(17) 5_444 6_554 ?
S3 La1 S1 116.90(17) 6_554 6_554 ?
S2 La1 S1 116.15(17) . 5_444 ?
S2 La1 S1 63.80(17) 2 5_444 ?
S3 La1 S1 116.8(2) 3_455 5_444 ?
S3 La1 S1 63.1(2) 4 5_444 ?
S2 La1 S1 64.16(19) 8_444 5_444 ?
S2 La1 S1 115.93(19) 7_454 5_444 ?
S3 La1 S1 116.90(17) 5_444 5_444 ?
S3 La1 S1 63.15(17) 6_554 5_444 ?
S1 La1 S1 179.9(4) 6_554 5_444 ?
S2 La1 Cu 115.32(10) . 1_554 ?
S2 La1 Cu 115.32(10) 2 1_554 ?
S3 La1 Cu 143.39(10) 3_455 1_554 ?
S3 La1 Cu 143.39(10) 4 1_554 ?
S2 La1 Cu 38.18(9) 8_444 1_554 ?
S2 La1 Cu 38.18(9) 7_454 1_554 ?
S3 La1 Cu 65.62(10) 5_444 1_554 ?
S3 La1 Cu 65.62(10) 6_554 1_554 ?
S1 La1 Cu 90.05(18) 6_554 1_554 ?
S1 La1 Cu 90.05(18) 5_444 1_554 ?
S2 La2 S2 84.2(2) . 4 ?
S2 La2 S2 143.16(10) . 6 ?
S2 La2 S2 85.46(14) 4 6 ?
S2 La2 S2 85.46(14) . 7_455 ?
S2 La2 S2 143.16(10) 4 7_455 ?
S2 La2 S2 82.0(2) 6 7_455 ?
S2 La2 S1 72.68(18) . . ?
S2 La2 S1 72.68(18) 4 . ?
S2 La2 S1 70.48(18) 6 . ?
S2 La2 S1 70.48(18) 7_455 . ?
S2 La2 S3 81.24(15) . 3_455 ?
S2 La2 S3 135.84(17) 4 3_455 ?
S2 La2 S3 128.40(16) 6 3_455 ?
S2 La2 S3 76.72(14) 7_455 3_455 ?
S1 La2 S3 139.15(11) . 3_455 ?
S2 La2 S3 135.84(17) . 2_655 ?
S2 La2 S3 81.24(15) 4 2_655 ?
S2 La2 S3 76.72(14) 6 2_655 ?
S2 La2 S3 128.40(16) 7_455 2_655 ?
S1 La2 S3 139.15(11) . 2_655 ?
S3 La2 S3 80.9(2) 3_455 2_655 ?
S2 La2 S1 68.94(16) . 6_554 ?
S2 La2 S1 68.94(16) 4 6_554 ?
S2 La2 S1 137.79(11) 6 6_554 ?
S2 La2 S1 137.79(11) 7_455 6_554 ?
S1 La2 S1 127.4(3) . 6_554 ?
S3 La2 S1 66.91(14) 3_455 6_554 ?
S3 La2 S1 66.91(14) 2_655 6_554 ?
S2 La2 Sb 137.88(11) . 6 ?
S2 La2 Sb 137.88(11) 4 6 ?
S2 La2 Sb 61.85(12) 6 6 ?
S2 La2 Sb 61.85(12) 7_455 6 ?
S1 La2 Sb 115.1(2) . 6 ?
S3 La2 Sb 66.63(11) 3_455 6 ?
S3 La2 Sb 66.63(11) 2_655 6 ?
S1 La2 Sb 117.57(16) 6_554 6 ?
S2 La2 Sb 105.29(12) . 1_545 ?
S2 La2 Sb 105.29(12) 4 1_545 ?
S2 La2 Sb 111.55(11) 6 1_545 ?
S2 La2 Sb 111.55(11) 7_455 1_545 ?
S1 La2 Sb 177.2(2) . 1_545 ?
S3 La2 Sb 41.29(11) 3_455 1_545 ?
S3 La2 Sb 41.29(11) 2_655 1_545 ?
S1 La2 Sb 49.78(15) 6_554 1_545 ?
Sb La2 Sb 67.79(5) 6 1_545 ?
S2 La2 La2 44.58(11) . 6_554 ?
S2 La2 La2 44.58(11) 4 6_554 ?
S2 La2 La2 128.93(11) 6 6_554 ?
S2 La2 La2 128.93(11) 7_455 6_554 ?
S1 La2 La2 82.6(2) . 6_554 ?
S3 La2 La2 100.42(11) 3_455 6_554 ?
S3 La2 La2 100.42(11) 2_655 6_554 ?
S1 La2 La2 44.76(15) 6_554 6_554 ?
Sb La2 La2 162.33(8) 6 6_554 ?
Sb La2 La2 94.54(6) 1_545 6_554 ?
S2 La2 La2 107.87(12) . 6 ?
S2 La2 La2 107.87(12) 4 6 ?
S2 La2 La2 43.37(10) 6 6 ?
S2 La2 La2 43.37(10) 7_455 6 ?
S1 La2 La2 48.1(2) . 6 ?
S3 La2 La2 116.26(11) 3_455 6 ?
S3 La2 La2 116.26(11) 2_655 6 ?
S1 La2 La2 175.47(16) 6_554 6 ?
Sb La2 La2 66.96(6) 6 6 ?
Sb La2 La2 134.75(7) 1_545 6 ?
La2 La2 La2 130.71(9) 6_554 6 ?
S2 Cu S2 124.7(4) 7_455 8_445 ?
S2 Cu S3 110.59(18) 7_455 4 ?
S2 Cu S3 104.73(18) 8_445 4 ?
S2 Cu S3 104.73(18) 7_455 3_455 ?
S2 Cu S3 110.59(18) 8_445 3_455 ?
S3 Cu S3 98.4(3) 4 3_455 ?
S2 Cu La1 62.37(19) 7_455 1_556 ?
S2 Cu La1 62.37(19) 8_445 1_556 ?
S3 Cu La1 130.79(16) 4 1_556 ?
S3 Cu La1 130.79(16) 3_455 1_556 ?
S3 Sb S3 105.1(3) 2_665 3_465 ?
S3 Sb S1 87.26(18) 2_665 . ?
S3 Sb S1 87.26(18) 3_465 . ?
S3 Sb S1 77.24(17) 2_665 6_564 ?
S3 Sb S1 77.24(17) 3_465 6_564 ?
S1 Sb S1 154.2(3) . 6_564 ?
S3 Sb La2 126.28(13) 2_665 6_554 ?
S3 Sb La2 126.28(13) 3_465 6_554 ?
S1 Sb La2 107.9(2) . 6_554 ?
S1 Sb La2 97.9(2) 6_564 6_554 ?
S3 Sb La2 53.86(13) 2_665 1_565 ?
S3 Sb La2 53.86(13) 3_465 1_565 ?
S1 Sb La2 99.7(2) . 1_565 ?
S1 Sb La2 54.54(19) 6_564 1_565 ?
La2 Sb La2 152.42(10) 6_554 1_565 ?
Sb S1 Sb 94.7(2) . 6_565 ?
Sb S1 La2 102.5(3) . . ?
Sb S1 La2 162.8(4) 6_565 . ?
Sb S1 La2 170.3(3) . 6 ?
Sb S1 La2 75.7(2) 6_565 6 ?
La2 S1 La2 87.1(2) . 6 ?
Sb S1 La1 90.49(17) . 5 ?
Sb S1 La1 90.91(14) 6_565 5 ?
La2 S1 La1 88.96(13) . 5 ?
La2 S1 La1 89.68(17) 6 5 ?
Sb S1 La1 90.49(17) . 7_455 ?
Sb S1 La1 90.91(14) 6_565 7_455 ?
La2 S1 La1 88.96(13) . 7_455 ?
La2 S1 La1 89.68(17) 6 7_455 ?
La1 S1 La1 177.9(3) 5 7_455 ?
Cu S2 La2 170.5(3) 7_454 . ?
Cu S2 La2 90.0(2) 7_454 6_554 ?
La2 S2 La2 92.05(15) . 6_554 ?
Cu S2 La1 89.53(18) 7_454 . ?
La2 S2 La1 99.55(16) . . ?
La2 S2 La1 94.15(15) 6_554 . ?
Cu S2 La1 79.4(2) 7_454 7_455 ?
La2 S2 La1 93.79(15) . 7_455 ?
La2 S2 La1 145.78(19) 6_554 7_455 ?
La1 S2 La1 117.95(16) . 7_455 ?
Cu S3 Sb 157.7(3) 3 2_665 ?
Cu S3 La2 83.94(15) 3 2_655 ?
Sb S3 La2 84.85(17) 2_665 2_655 ?
Cu S3 La1 94.2(2) 3 3 ?
Sb S3 La1 106.11(18) 2_665 3 ?
La2 S3 La1 96.11(15) 2_655 3 ?
Cu S3 La1 83.53(16) 3 5 ?
Sb S3 La1 94.97(17) 2_665 5 ?
La2 S3 La1 145.22(19) 2_655 5 ?
La1 S3 La1 117.06(17) 3 5 ?

_refine_diff_density_max         5.327
_refine_diff_density_min         -2.741
_refine_diff_density_rms         0.478

