Phase Equilibria in the Mo-Fe-P System at 800 ° C and Structure of Ternary Phosphide (Mo1-xFex)3P (0.10 <=x<= 0.15)
Anton O. Oliynyk; Yaroslava F. Lomnytska; Mariya V. Dzevenko; Stanislav S. Stoyko; Arthur Mar; Inorganic Chemistry 52 (2013) 983–991; doi:10.1021/ic302243p

data_4333614
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Phase Equilibria in the Mo-Fe-P System at 800 \% C and Structure of
 Ternary Phosphide (Mo1-xFex)3P (0.10 <=x<= 0.15)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              983
_journal_page_last               991
_journal_paper_doi               10.1021/ic302243p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Mo3 P'
_chemical_formula_sum            'Mo3 P'
_chemical_formula_weight         318.79
_chemical_name_common            'molybdenum phosphide (1/3)'
_chemical_name_systematic        'molybdenum phosphide (1/3)'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7925(11)
_cell_length_b                   9.7925(11)
_cell_length_c                   4.8246(6)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      5.89
_cell_volume                     462.65(9)
_computing_cell_refinement       'Bruker SAINT 7.06A (Bruker, 2004)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.06A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8/SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3388
_diffrn_reflns_theta_full        33.13
_diffrn_reflns_theta_max         33.13
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.272
_exptl_absorpt_correction_T_max  0.7717
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.227
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       0.00095(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0126P)^2^+3.2339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0312
_reflns_number_gt                461
_reflns_number_total             476
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302243p_si_002_2.cif
_cod_data_source_block           Mo3P-lt
_cod_database_code               4333614