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_1562295
_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, C H7 N2'
_chemical_formula_sum            'C H13 Mn N2 O6 P3'
_chemical_formula_weight         296.98
_chemical_name_common            MHyMnPO2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 92.643(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2099(14)
_cell_length_b                   7.229(2)
_cell_length_c                   12.6741(9)
_cell_measurement_reflns_used    4447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      4.6201
_cell_volume                     934.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1660000
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.595
_diffrn_measured_fraction_theta_max 0.449
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.595
_diffrn_reflns_Laue_measured_fraction_max 0.449
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4437
_diffrn_reflns_point_group_measured_fraction_full 0.595
_diffrn_reflns_point_group_measured_fraction_max 0.449
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.742
_diffrn_reflns_theta_min         4.660
_exptl_absorpt_coefficient_mu    1.928
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         839
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0798
_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^)+(0.1481P)^2^+10.3353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                726
_reflns_number_total             839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c01998_si_002.cif
_cod_data_source_block           mhymnpo2_1_66
_cod_database_code               1562295
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Sof: Mn2(0.5) Mn1(0.5)
 Fixed Uiso: H2(0.026) H1(0.026) H4(0.031) H3(0.031) H6(0.023) H5(0.023)
 H15(0.049) H13(0.049) H14(0.049) H12(0.041) H11(0.041) H10(0.045) H16(0.045)
 Fixed X: Mn2(0.5) Mn1(0) H2(0.181313) H1(0.130423) H4(0.1653) H3(0.198986)
 H6(0.613049) H5(0.684664) H15(0.475116) H13(0.551467) H14(0.453778)
 H12(0.365174) H11(0.366827) H10(0.216429) H16(0.23633)
 Fixed Y: Mn2(1) Mn1(0.5) H2(0.477208) H1(0.297801) H4(1.00145) H3(0.831363)
 H6(0.567129) H5(0.512942) H15(0.542674) H13(0.632048) H14(0.468515)
 H12(0.802205) H11(0.765925) H10(0.588851) H16(0.514916)
 Fixed Z: Mn2(0.5) Mn1(0.5) H2(0.2331) H1(0.286129) H4(0.492262) H3(0.422374)
 H6(0.458331) H5(0.56522) H15(0.840446) H13(0.748805) H14(0.724694)
 H12(0.796345) H11(0.684519) H10(0.818219) H16(0.712992)
;
_shelx_res_checksum              94328
_shelx_hkl_checksum              13059
_olex2_submission_special_instructions 'No special instructions were received'