Mechanism of Pressure-Induced Phase Transitions and Structure‒Property Relations in Methylhydrazinium Manganese Hypophosphite Perovskites
Mączka, Mirosław; Sobczak, Szymon; Kryś, Mikołaj; Leite, Fabio Furtado; Paraguassu, Waldeci; Katrusiak, Andrzej; The Journal of Physical Chemistry C  (2021) –; doi:10.1021/acs.jpcc.1c01998

data_1562293
_publ_section_title
;
 Mechanism of Pressure-Induced Phase Transitions and Structure--Property
 Relations in Methylhydrazinium Manganese Hypophosphite Perovskites
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.1c01998
_journal_year                    2021
_chemical_formula_moiety         'H6 Mn O6 P3, 0.5(C2 H12 N4)'
_chemical_formula_sum            'C H13 Mn N2 O6 P3'
_chemical_formula_weight         295.98
_chemical_name_common            MHyMnPO2
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-02-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-02-25 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4791(14)
_cell_length_b                   12.9833(11)
_cell_length_c                   10.0993(12)
_cell_measurement_reflns_used    4778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.542
_cell_measurement_theta_min      4.6807
_cell_volume                     980.7(2)
_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_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1160000
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.444
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.579
_diffrn_reflns_Laue_measured_fraction_max 0.444
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4199
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.444
_diffrn_reflns_theta_full        25.424
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         4.622
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.132
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         469
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0829P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                369
_reflns_number_total             469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c01998_si_002.cif
_cod_data_source_block           mhymnpo2_1_16
_cod_database_code               1562293
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: Mn1(0.5) P1(0.5) H2(0.5) H1(0.5) N1(0.5) H11(0.5) H12(0.5) N2(0.5)
 H10(0.5) C1(0.5) H13(0.5) H14(0.5) H15(0.5)
 Fixed U12: P1(0) N1(0) N2(0) C1(0)
 Fixed U23: P1(0) N1(0) N2(0) C1(0)
 Fixed Uiso: H2(0.029) H1(0.029) H3(0.031) H4(0.031) H11(0.031) H12(0.031)
 H10(0.037) H13(0.058) H14(0.058) H15(0.058)
 Fixed X: Mn1(0.5) H2(0.669983) H1(0.531923) H3(0.316976) H4(0.487558)
 H11(0.704165) H12(0.704165) H13(0.963923) H14(0.849364) H15(0.996812)
 Fixed Y: Mn1(0.5) P1(0.25) H2(0.25) H1(0.25) H3(0.570785) H4(0.512503)
 N1(0.75) H11(0.694433) H12(0.805567) N2(0.75) C1(0.75) H13(0.6836)
 H14(0.764811) H15(0.801589)
 Fixed Z: Mn1(0.5) H2(0.398537) H1(0.282513) H3(0.797647) H4(0.846051)
 H11(0.347296) H12(0.347296) H13(0.455259) H14(0.532706) H15(0.433025)
;
_shelx_res_checksum              15065
_shelx_hkl_checksum              57599
_olex2_submission_special_instructions 'No special instructions were received'