Perryite, (Ni,Fe)16PSi5, from the Mount Egerton aubrite: the first natural P-Si-ordered phosphide-silicide
Sergey N. Britvin; Sergey V. Krivovichev; Oleg S. Vereshchagin; Natalia S. Vlasenko; Vladimir V. Shilovskikh; Maria G. Krzhizhanovskaya; Maksim S. Lozhkin; Edita V. Obolonskaya; Yulia O. Kopylova; Journal of GeoSciences 66 (2021) 189–198; doi:10.3190/jgeosci.331

data_1566195
_publ_section_title
;
 Perryite, (Ni,Fe)16PSi5, from the Mount Egerton aubrite: the first
 natural P-Si-ordered phosphide-silicide
;
_journal_name_full               'Journal of GeoSciences'
_journal_page_first              189
_journal_page_last               198
_journal_paper_doi               10.3190/jgeosci.331
_journal_volume                  66
_journal_year                    2021
_chemical_compound_source        'Mount Egerton meteorite'
_chemical_formula_sum            'Fe1.88 Ni14.14 P Si5'
_chemical_formula_weight         1105.44
_chemical_name_mineral           Perryite
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   6.6525(5)
_cell_length_b                   6.6525(5)
_cell_length_c                   37.998(5)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      36.48
_cell_measurement_theta_min      3.21
_cell_volume                     1456.3(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \f   -311.26   3.74   0.20   60.02 -98.65 -34.00 -40.00    --  1575
  2  \w    -97.64 -24.44   0.20   60.00    --  -36.00 144.00-112.00  366
  3  \w    272.73 347.93   0.20   60.00    --  -36.00 -51.99  -2.01  376
  4  \w    -73.47  -1.07   0.20   60.00    --  -34.00 102.00 134.00  362
  5  \w    -51.20  -2.20   0.20   60.00    --  -38.00  99.99-132.00  245
  6  \w    241.98 282.58   0.20   60.00    --  -40.00-145.98 -56.01  203
  7  \f    171.11 203.51   0.20   59.94 -16.66 -40.00 121.99    --   162
  8  \w    -53.58 -20.38   0.20   60.00    --  -34.00 147.98 -65.99  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEX2 DUO CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            4383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.949
_diffrn_reflns_theta_min         3.217
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    30.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2015)'
_exptl_crystal_colour            'metallic white'
_exptl_crystal_density_diffrn    7.563
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3175.6
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_exptl_transmission_factor_max   0.7471
_exptl_transmission_factor_min   0.4756
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0128
_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^)+(0.0189P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0303
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                457
_reflns_number_total             481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jgeosci.331_ESM_perryite.cif
_cod_data_source_block           Perryite
_cod_original_cell_volume        1456.3(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               1566195
_shelx_res_checksum              28399
_shelx_hkl_checksum              2057