High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x
Niewa, Rainer; Rau, Dieter; Wosylus, Aron; Meier, Katrin; Hanfland, Michael; Wessel, Michael; Dronskowski, Richard; Dzivenko, Dmytro A.; Riedel, Ralf; Schwarz, Ulrich; Chemistry of Materials 21 (2009) 392–; doi:10.1021/cm802721k

data_4000974
_publ_section_title
;
 High-Pressure, High-Temperature Single-Crystal Growth, Ab initio
 Electronic Structure Calculations, and Equation of State of \e-Fe3N1+x
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              392
_journal_paper_doi               10.1021/cm802721k
_journal_volume                  21
_journal_year                    2009
_chemical_formula_sum            'Fe3 N1.2'
_chemical_formula_weight         183.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           182
_symmetry_space_group_name_Hall  'P 6c 2c'
_symmetry_space_group_name_H-M   'P 63 2 2'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.7241(2)
_cell_length_b                   4.7241(2)
_cell_length_c                   4.3862(2)
_cell_measurement_temperature    293(2)
_cell_volume                     84.773(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1080
_diffrn_reflns_theta_full        33.98
_diffrn_reflns_theta_max         33.98
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    12.772
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    7.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.017
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(3)
_refine_ls_extinction_coef       0.066(8)
_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   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0121P)^2^+0.0396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0337
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                175
_reflns_number_total             244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802721k_si_002.cif
_cod_data_source_block           p6322_filt
_cod_original_sg_symbol_H-M      P6322
_cod_original_formula_sum        'Fe3 N1.20'
_cod_database_code               4000974