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_1563376
_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 Yellow (Eg=2.37eV)'
_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                   10.4849(2)
_cell_length_b                   10.4849(2)
_cell_length_c                   10.4849(2)
_cell_measurement_reflns_used    6843
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.3540
_cell_measurement_theta_min      3.3440
_cell_volume                     1152.64(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_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    -10.00  34.00   0.50    2.00    --    2.33 -99.00   0.00   88
  2  \w    -12.00  36.00   0.50    2.00    --    2.33 -99.00  90.00   96
  3  \w     -6.00  19.00   0.50    2.00    --    2.33 -99.00  60.00   50
  4  \w    -44.00  25.00   0.50    2.00    --    2.33 -77.00 150.00  138
  5  \w    -11.00  28.00   0.50    2.00    --    2.33 -99.00 -60.00   78
  6  \w    -10.00  18.00   0.50    2.00    --    2.33 -99.00-150.00   56
  7  \w      8.00  34.00   0.50    2.00    --    2.33 -99.00-180.00   52
  8  \w    -14.00  16.00   0.50    2.00    --   -2.02  63.00 -13.00   60
  9  \w     36.00  64.00   0.50    2.00    --   -2.02  63.00 -13.00   56
 10  \w    -69.00  14.00   0.50    2.00    --   -2.02 -63.00-150.00  166
;
_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      -0.0305935000
_diffrn_orient_matrix_UB_12      0.0599745000
_diffrn_orient_matrix_UB_13      -0.0071722000
_diffrn_orient_matrix_UB_21      -0.0435089000
_diffrn_orient_matrix_UB_22      -0.0163729000
_diffrn_orient_matrix_UB_23      0.0490503000
_diffrn_orient_matrix_UB_31      0.0417813000
_diffrn_orient_matrix_UB_32      0.0268875000
_diffrn_orient_matrix_UB_33      0.0459290000
_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  0.0525
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17279
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.417
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    19.402
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.948
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1181
_exptl_crystal_preparation       'Slow cooling method'
_exptl_crystal_recrystallization_method 'Slow cooling in HCl solution'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0477
_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^)+(0.0441P)^2^+20.4380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                329
_reflns_number_total             373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01897_si_005.cif
_cod_data_source_block           Cs16Au7In3Cl46
_cod_depositor_comments
'Adding full bibliography for 1563375--1563376.cif.'
_cod_original_cell_volume        1152.64(7)
_cod_original_formula_sum        'Au3.50 Cl23 Cs8 In1.50'
_cod_database_code               1563376
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Cs Au In Cl'
_shelx_estimated_absorpt_t_max   0.204
_shelx_estimated_absorpt_t_min   0.120
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Au01, In1}
2. Uiso/Uaniso restraints and constraints
Uanis(Au01) = Uanis(In1)
3. Others
 Fixed Sof: Au01(0.05208) Cl07(0.10417) In1(0.01042)
;
_shelx_res_checksum              86452
_shelx_hkl_checksum              13958
_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 1.872
_oxdiff_exptl_absorpt_empirical_full_min 0.643