Controllable Synthesis of Perovskite Solid Solutions as New-Concept Energetic Materials via Thermodynamic Equilibrium
Li, Min; Han, Dandan; Lin, Zheng; Qi, Xiujuan; Xia, Honglei; Wang, Zhao; Zhang, Qinghua; Gong, Junbo; Chemical Science  (2025) –; doi:10.1039/D5SC05641A

data_1576248
_publ_section_title
;
 Controllable Synthesis of Perovskite Solid Solutions as New-Concept
 Energetic Materials via Thermodynamic Equilibrium
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05641A
_journal_year                    2025
_chemical_formula_moiety
'0.03(Ag1), Cl O4, C2 H4.667 N0.667, 2.218(H0.547 N0.137)'
_chemical_formula_sum            'C2 H5.88 Ag0.03 Cl N0.97 O4'
_chemical_formula_weight         146.22
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-17 deposited with the CCDC.	2025-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   14.3168(3)
_cell_length_b                   14.3168(3)
_cell_length_c                   14.3168(3)
_cell_measurement_reflns_used    3172
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      28.9610
_cell_measurement_theta_min      2.4570
_cell_volume                     2934.53(11)
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.850
_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    -56.00  22.00   0.50    2.00    --  -10.20 -71.00  80.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0040150000
_diffrn_orient_matrix_UB_12      0.0036923000
_diffrn_orient_matrix_UB_13      0.0492249000
_diffrn_orient_matrix_UB_21      0.0489015000
_diffrn_orient_matrix_UB_22      0.0070949000
_diffrn_orient_matrix_UB_23      0.0034305000
_diffrn_orient_matrix_UB_31      -0.0067660000
_diffrn_orient_matrix_UB_32      0.0489268000
_diffrn_orient_matrix_UB_33      -0.0042081000
_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  0.0239
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5238
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.187
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       prism
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1131
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0335P)^2^+4.5156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                905
_reflns_number_total             1131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05641a2.cif
_cod_data_source_block           2
_cod_original_cell_volume        2934.53(18)
_cod_database_code               1576248
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         chonRbK
_diffrn_oxdiff_digest_hkl
;
012b14e0f06bff3900462b02e1ab9e7aec7bdf
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All N(H,H) groups
2. Shared sites
{Ag1, N3}
3. Restrained distances
 N3-H3A = N3-H3B = N4-H4A = N4-H4B
 0.9 with sigma of 0.01
 H3A-H3B \\sim H4A-H4B
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(Ag1) = Uanis(N3)
5. Others
 Sof(H3A)=Sof(H3B)=0.33333*(1-FVAR(2))
 Sof(N3)=0.1667*(1-FVAR(2))
 Sof(Ag1)=0.1667*FVAR(2)
 Fixed Sof: H4A(0.333333) H4B(0.333333)
6.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
;
_shelx_res_checksum              16079
_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 1.020
_oxdiff_exptl_absorpt_empirical_full_min 0.980