A New Perspective and Design Principle for Halide Perovskites: Ionic Octahedron Network (ION).
Jin, Jianbo; Folgueras, Maria C.; Gao, Mengyu; Yu, Sunmoon; Louisia, Sheena; Zhang, Ye; Quan, Li Na; Chen, Chubai; Zhang, Rui; Seeler, Fabian; Schierle-Arndt, Kerstin; Yang, Peidong; Nano letters 21 (2021) 5415–5421; doi:10.1021/acs.nanolett.1c01897

data_1563375
_publ_section_title
;
 A New Perspective and Design Principle for Halide Perovskites: Ionic
 Octahedron Network (ION).
;
_journal_issue                   12
_journal_name_full               'Nano letters'
_journal_page_first              5415
_journal_page_last               5421
_journal_paper_doi               10.1021/acs.nanolett.1c01897
_journal_volume                  21
_journal_year                    2021
_chemical_formula_moiety         'Au3.5 Cl23 Cs8 In1.5'
_chemical_formula_sum            'Au3.5 Cl23 Cs8 In1.5'
_chemical_formula_weight         2740.24
_chemical_name_common            'Cs8Au3.5In1.5Cl23 Black (Eg=1.43eV)'
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.4914(5)
_cell_length_b                   10.4914(5)
_cell_length_c                   10.4914(5)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.5300
_cell_measurement_theta_min      3.3470
_cell_volume                     1154.78(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.889
_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    -27.00  -2.00   0.50    2.13    --    2.33  95.00-165.00   50
  2  \w     -9.00  34.00   0.50    2.13    --    2.33 -99.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0354748000
_diffrn_orient_matrix_UB_12      -0.0321565000
_diffrn_orient_matrix_UB_13      -0.0477392000
_diffrn_orient_matrix_UB_21      0.0066483000
_diffrn_orient_matrix_UB_22      -0.0534446000
_diffrn_orient_matrix_UB_23      0.0408373000
_diffrn_orient_matrix_UB_31      -0.0572444000
_diffrn_orient_matrix_UB_32      -0.0261445000
_diffrn_orient_matrix_UB_33      -0.0247466000
_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  0.0366
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2686
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.320
_diffrn_reflns_theta_min         3.363
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.365
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.169
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.940
_exptl_crystal_description       plate
_exptl_crystal_F_000             1181
_exptl_crystal_preparation       'HCl slow cooling'
_exptl_crystal_recrystallization_method 'HCl slow cooling'
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.177
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+21.6585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                280
_reflns_number_total             335
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01897_si_003.cif
_cod_data_source_block           Cs16Au7In3Cl23Black
_cod_depositor_comments
'Adding full bibliography for 1563375--1563376.cif.'
_cod_original_cell_volume        1154.78(17)
_cod_original_formula_sum        'Au3.50 Cl23 Cs8 In1.50'
_cod_database_code               1563375
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cs Au In Cl'
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Au01, In2}
2. Uiso/Uaniso restraints and constraints
Uanis(Au01) = Uanis(In2)
3. Others
 Fixed Sof: Au01(0.05208) Cl07(0.10417) In2(0.01042)
;
_shelx_res_checksum              5890
_shelx_hkl_checksum              61194
_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 2.008
_oxdiff_exptl_absorpt_empirical_full_min 0.643