data_CeFePO


# 1. Submission Details

_publ_contact_author
;
        Prof. Dirk Johrendt
        Department Chemie und Biochemie
        Ludwig-Maximilians-Universität München
        Butenandtstrasse 5 - 13 (D)
        D 81377 München
        Germany
;
_publ_contact_author_phone        '+49 89 2180 77430'
_publ_contact_author_fax          '+49 89 2180 77431'
_publ_contact_author_email        'Dirk.Johrendt@cup.uni-muenchen.de'
_publ_requested_journal           'Solid State Sciences'
_publ_section_title
;
        Synthesis, crystal structure and superconductivity of LaNiPO.
;

loop_
 _publ_author_name
 _publ_author_address
        'Marcus Tegel, Daniel Bichler and Dirk Johrendt'
;       
        Department Chemie und Biochemie
        Ludwig - Maximilians - Universität München
        Butenandtstrasse 5 - 13 (D)
        D 81377 München
        Germany
;


# 2. Crystal data
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             'Cerium iron phosphide oxide'  
_chemical_melting_point           ? 
_chemical_formula_moiety
 'Ce Fe O P'
_chemical_formula_sum 
 'Ce Fe O P' 
_chemical_formula_weight          242.94
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ce'  'Ce'  -0.2486   2.6331 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'tetragonal' 
_symmetry_space_group_name_H-M    'P 4/n m m'
_symmetry_space_group_name_Hall   '-P 4a 2a'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z' 
 '-y+1/2, x, z' 
 'y, -x+1/2, z' 
 '-x, y+1/2, -z' 
 'x+1/2, -y, -z' 
 'y+1/2, x+1/2, -z' 
 '-y, -x, -z' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z' 
 'y-1/2, -x, -z' 
 '-y, x-1/2, -z' 
 'x, -y-1/2, z' 
 '-x-1/2, y, z' 
 '-y-1/2, -x-1/2, z' 
 'y, x, z' 
 
_cell_length_a                    3.9190(10) 
_cell_length_b                    3.9190(10) 
_cell_length_c                    8.327(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      127.89(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ?
_cell_special_details
;
 All cell parameters were taken from powder data published by B. Zimmer et al.
 in Journal of Alloys and Compounds 229 (1995) 238-242.

 The cell lengths determined by the STOE IPDS single crystal diffractometer are:
 a=3.9121(6); c=8.3465(17)
;
 
_exptl_crystal_description        platelet 
_exptl_crystal_colour             'metallic black' 
_exptl_crystal_size_max           0.198 
_exptl_crystal_size_mid           0.124 
_exptl_crystal_size_min           0.049 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.309 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              214 
_exptl_absorpt_coefficient_mu     23.508 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.1086 
_exptl_absorpt_correction_T_max   0.3990 
_exptl_absorpt_process_details    'X-RED32 v. 1.03, STOE & Cie GmbH, 2002'
 
_exptl_special_details 
; 
 The crystal was mounted on a quartz thread with super-glue.
;
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'STOE IPDS' 
_diffrn_measurement_method        'oscillation' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             1759 
_diffrn_reflns_av_R_equivalents   0.0402 
_diffrn_reflns_av_sigmaI/netI     0.0167 
_diffrn_reflns_limit_h_min        -5 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          4.90 
_diffrn_reflns_theta_max          32.89 
_reflns_number_total              173 
_reflns_number_gt                 162 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Stoe IPDS Software, 1998' 
_computing_cell_refinement        'Stoe IPDS Software, 1998' 
_computing_data_reduction         'Stoe IPDS Software, 1998' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ?
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0195P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.044(3) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          173 
_refine_ls_number_parameters      12 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0167 
_refine_ls_R_factor_gt            0.0147 
_refine_ls_wR_factor_ref          0.0323 
_refine_ls_wR_factor_gt           0.0321 
_refine_ls_goodness_of_fit_ref    1.186 
_refine_ls_restrained_S_all       1.186 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ce1 Ce 0.2500 0.2500 0.15075(4) 0.00461(14) Uani 1 8 d S . . 
Fe1 Fe -0.7500 -0.2500 0.5000 0.00455(18) Uani 1 8 d S . . 
P1 P -0.7500 0.2500 0.63961(19) 0.0049(3) Uani 1 8 d S . . 
O1 O 0.2500 -0.2500 0.0000 0.0058(7) Uani 1 8 d S . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Ce1 O1 2.3271(5) 9 ? 
Ce1 O1 2.3271(5) . ? 
Ce1 O1 2.3271(5) 9_655 ? 
Ce1 O1 2.3271(5) 1_565 ? 
Ce1 P1 3.2752(11) 9_566 ? 
Ce1 P1 3.2751(11) 9_466 ? 
Ce1 P1 3.2751(11) 9_456 ? 
Ce1 P1 3.2751(11) 9_556 ? 
Ce1 Fe1 3.5067(10) 9_556 ? 
Ce1 Fe1 3.5067(10) 1_665 ? 
Ce1 Fe1 3.5067(10) 9_456 ? 
Ce1 Fe1 3.5067(10) 1_655 ? 
Fe1 P1 2.2784(9) 9_356 ? 
Fe1 P1 2.2784(9) 9_456 ? 
Fe1 P1 2.2784(9) 1_545 ? 
Fe1 P1 2.2784(9) . ? 
Fe1 Fe1 2.7712(7) 9_456 ? 
Fe1 Fe1 2.7712(7) 9_346 ? 
Fe1 Fe1 2.7712(7) 9_356 ? 
Fe1 Fe1 2.7712(7) 9_446 ? 
Fe1 Ce1 3.5068(10) 1_445 ? 
Fe1 Ce1 3.5068(9) 9_556 ? 
Fe1 Ce1 3.5068(10) 1_455 ? 
Fe1 Ce1 3.5068(9) 9_456 ? 
P1 Fe1 2.2784(9) 9_356 ? 
P1 Fe1 2.2784(9) 9_456 ? 
P1 Fe1 2.2784(9) 1_565 ? 
P1 Ce1 3.2752(11) 9_566 ? 
P1 Ce1 3.2751(11) 9_456 ? 
P1 Ce1 3.2751(11) 9_466 ? 
P1 Ce1 3.2751(11) 9_556 ? 
O1 Ce1 2.3271(5) 9 ? 
O1 Ce1 2.3271(5) 9_655 ? 
O1 Ce1 2.3271(5) 1_545 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O1 Ce1 O1 73.083(13) 9 . ? 
O1 Ce1 O1 114.71(3) 9 9_655 ? 
O1 Ce1 O1 73.083(13) . 9_655 ? 
O1 Ce1 O1 73.083(13) 9 1_565 ? 
O1 Ce1 O1 114.71(3) . 1_565 ? 
O1 Ce1 O1 73.083(13) 9_655 1_565 ? 
O1 Ce1 P1 142.307(7) 9 9_566 ? 
O1 Ce1 P1 142.307(7) . 9_566 ? 
O1 Ce1 P1 77.51(3) 9_655 9_566 ? 
O1 Ce1 P1 77.51(3) 1_565 9_566 ? 
O1 Ce1 P1 77.51(3) 9 9_466 ? 
O1 Ce1 P1 142.307(7) . 9_466 ? 
O1 Ce1 P1 142.307(7) 9_655 9_466 ? 
O1 Ce1 P1 77.51(3) 1_565 9_466 ? 
P1 Ce1 P1 73.50(3) 9_566 9_466 ? 
O1 Ce1 P1 77.51(3) 9 9_456 ? 
O1 Ce1 P1 77.51(3) . 9_456 ? 
O1 Ce1 P1 142.307(7) 9_655 9_456 ? 
O1 Ce1 P1 142.307(7) 1_565 9_456 ? 
P1 Ce1 P1 115.58(6) 9_566 9_456 ? 
P1 Ce1 P1 73.50(3) 9_466 9_456 ? 
O1 Ce1 P1 142.307(7) 9 9_556 ? 
O1 Ce1 P1 77.51(3) . 9_556 ? 
O1 Ce1 P1 77.51(3) 9_655 9_556 ? 
O1 Ce1 P1 142.307(7) 1_565 9_556 ? 
P1 Ce1 P1 73.50(3) 9_566 9_556 ? 
P1 Ce1 P1 115.58(6) 9_466 9_556 ? 
P1 Ce1 P1 73.50(3) 9_456 9_556 ? 
O1 Ce1 Fe1 156.616(10) 9 9_556 ? 
O1 Ce1 Fe1 116.574(14) . 9_556 ? 
O1 Ce1 Fe1 88.67(2) 9_655 9_556 ? 
O1 Ce1 Fe1 116.574(14) 1_565 9_556 ? 
P1 Ce1 Fe1 39.07(2) 9_566 9_556 ? 
P1 Ce1 Fe1 83.82(3) 9_466 9_556 ? 
P1 Ce1 Fe1 83.82(3) 9_456 9_556 ? 
P1 Ce1 Fe1 39.07(2) 9_556 9_556 ? 
O1 Ce1 Fe1 116.574(14) 9 1_665 ? 
O1 Ce1 Fe1 156.616(10) . 1_665 ? 
O1 Ce1 Fe1 116.574(14) 9_655 1_665 ? 
O1 Ce1 Fe1 88.67(2) 1_565 1_665 ? 
P1 Ce1 Fe1 39.07(2) 9_566 1_665 ? 
P1 Ce1 Fe1 39.07(2) 9_466 1_665 ? 
P1 Ce1 Fe1 83.82(3) 9_456 1_665 ? 
P1 Ce1 Fe1 83.82(3) 9_556 1_665 ? 
Fe1 Ce1 Fe1 46.547(16) 9_556 1_665 ? 
O1 Ce1 Fe1 88.67(2) 9 9_456 ? 
O1 Ce1 Fe1 116.574(14) . 9_456 ? 
O1 Ce1 Fe1 156.616(10) 9_655 9_456 ? 
O1 Ce1 Fe1 116.574(14) 1_565 9_456 ? 
P1 Ce1 Fe1 83.82(3) 9_566 9_456 ? 
P1 Ce1 Fe1 39.07(2) 9_466 9_456 ? 
P1 Ce1 Fe1 39.07(2) 9_456 9_456 ? 
P1 Ce1 Fe1 83.82(3) 9_556 9_456 ? 
Fe1 Ce1 Fe1 67.94(2) 9_556 9_456 ? 
Fe1 Ce1 Fe1 46.547(16) 1_665 9_456 ? 
O1 Ce1 Fe1 116.574(14) 9 1_655 ? 
O1 Ce1 Fe1 88.67(2) . 1_655 ? 
O1 Ce1 Fe1 116.574(14) 9_655 1_655 ? 
O1 Ce1 Fe1 156.616(10) 1_565 1_655 ? 
P1 Ce1 Fe1 83.82(3) 9_566 1_655 ? 
P1 Ce1 Fe1 83.82(3) 9_466 1_655 ? 
P1 Ce1 Fe1 39.07(2) 9_456 1_655 ? 
P1 Ce1 Fe1 39.07(2) 9_556 1_655 ? 
Fe1 Ce1 Fe1 46.547(16) 9_556 1_655 ? 
Fe1 Ce1 Fe1 67.94(2) 1_665 1_655 ? 
Fe1 Ce1 Fe1 46.547(15) 9_456 1_655 ? 
P1 Fe1 P1 118.64(7) 9_356 9_456 ? 
P1 Fe1 P1 105.09(3) 9_356 1_545 ? 
P1 Fe1 P1 105.09(3) 9_456 1_545 ? 
P1 Fe1 P1 105.09(3) 9_356 . ? 
P1 Fe1 P1 105.09(3) 9_456 . ? 
P1 Fe1 P1 118.64(7) 1_545 . ? 
P1 Fe1 Fe1 127.455(16) 9_356 9_456 ? 
P1 Fe1 Fe1 52.545(16) 9_456 9_456 ? 
P1 Fe1 Fe1 127.455(16) 1_545 9_456 ? 
P1 Fe1 Fe1 52.545(16) . 9_456 ? 
P1 Fe1 Fe1 52.545(16) 9_356 9_346 ? 
P1 Fe1 Fe1 127.455(16) 9_456 9_346 ? 
P1 Fe1 Fe1 52.545(16) 1_545 9_346 ? 
P1 Fe1 Fe1 127.455(16) . 9_346 ? 
Fe1 Fe1 Fe1 180.0 9_456 9_346 ? 
P1 Fe1 Fe1 52.545(16) 9_356 9_356 ? 
P1 Fe1 Fe1 127.455(16) 9_456 9_356 ? 
P1 Fe1 Fe1 127.455(16) 1_545 9_356 ? 
P1 Fe1 Fe1 52.545(16) . 9_356 ? 
Fe1 Fe1 Fe1 90.0 9_456 9_356 ? 
Fe1 Fe1 Fe1 90.0 9_346 9_356 ? 
P1 Fe1 Fe1 127.455(16) 9_356 9_446 ? 
P1 Fe1 Fe1 52.545(16) 9_456 9_446 ? 
P1 Fe1 Fe1 52.545(16) 1_545 9_446 ? 
P1 Fe1 Fe1 127.455(16) . 9_446 ? 
Fe1 Fe1 Fe1 90.0 9_456 9_446 ? 
Fe1 Fe1 Fe1 90.0 9_346 9_446 ? 
Fe1 Fe1 Fe1 180.0 9_356 9_446 ? 
P1 Fe1 Ce1 64.97(3) 9_356 1_445 ? 
P1 Fe1 Ce1 64.97(3) 9_456 1_445 ? 
P1 Fe1 Ce1 86.71(4) 1_545 1_445 ? 
P1 Fe1 Ce1 154.65(4) . 1_445 ? 
Fe1 Fe1 Ce1 113.273(8) 9_456 1_445 ? 
Fe1 Fe1 Ce1 66.727(8) 9_346 1_445 ? 
Fe1 Fe1 Ce1 113.273(8) 9_356 1_445 ? 
Fe1 Fe1 Ce1 66.727(8) 9_446 1_445 ? 
P1 Fe1 Ce1 154.65(4) 9_356 9_556 ? 
P1 Fe1 Ce1 86.71(4) 9_456 9_556 ? 
P1 Fe1 Ce1 64.97(3) 1_545 9_556 ? 
P1 Fe1 Ce1 64.97(3) . 9_556 ? 
Fe1 Fe1 Ce1 66.727(8) 9_456 9_556 ? 
Fe1 Fe1 Ce1 113.273(8) 9_346 9_556 ? 
Fe1 Fe1 Ce1 113.273(8) 9_356 9_556 ? 
Fe1 Fe1 Ce1 66.727(8) 9_446 9_556 ? 
Ce1 Fe1 Ce1 133.454(15) 1_445 9_556 ? 
P1 Fe1 Ce1 64.97(3) 9_356 1_455 ? 
P1 Fe1 Ce1 64.97(3) 9_456 1_455 ? 
P1 Fe1 Ce1 154.65(4) 1_545 1_455 ? 
P1 Fe1 Ce1 86.71(4) . 1_455 ? 
Fe1 Fe1 Ce1 66.727(8) 9_456 1_455 ? 
Fe1 Fe1 Ce1 113.273(8) 9_346 1_455 ? 
Fe1 Fe1 Ce1 66.727(8) 9_356 1_455 ? 
Fe1 Fe1 Ce1 113.273(8) 9_446 1_455 ? 
Ce1 Fe1 Ce1 67.94(2) 1_445 1_455 ? 
Ce1 Fe1 Ce1 133.454(15) 9_556 1_455 ? 
P1 Fe1 Ce1 86.71(4) 9_356 9_456 ? 
P1 Fe1 Ce1 154.65(4) 9_456 9_456 ? 
P1 Fe1 Ce1 64.97(3) 1_545 9_456 ? 
P1 Fe1 Ce1 64.97(3) . 9_456 ? 
Fe1 Fe1 Ce1 113.273(8) 9_456 9_456 ? 
Fe1 Fe1 Ce1 66.727(8) 9_346 9_456 ? 
Fe1 Fe1 Ce1 66.727(8) 9_356 9_456 ? 
Fe1 Fe1 Ce1 113.273(8) 9_446 9_456 ? 
Ce1 Fe1 Ce1 133.454(15) 1_445 9_456 ? 
Ce1 Fe1 Ce1 67.94(2) 9_556 9_456 ? 
Ce1 Fe1 Ce1 133.454(15) 1_455 9_456 ? 
Fe1 P1 Fe1 74.91(3) 9_356 . ? 
Fe1 P1 Fe1 118.64(7) 9_356 9_456 ? 
Fe1 P1 Fe1 74.91(3) . 9_456 ? 
Fe1 P1 Fe1 74.91(3) 9_356 1_565 ? 
Fe1 P1 Fe1 118.64(7) . 1_565 ? 
Fe1 P1 Fe1 74.91(3) 9_456 1_565 ? 
Fe1 P1 Ce1 141.861(6) 9_356 9_566 ? 
Fe1 P1 Ce1 141.861(6) . 9_566 ? 
Fe1 P1 Ce1 75.961(19) 9_456 9_566 ? 
Fe1 P1 Ce1 75.961(19) 1_565 9_566 ? 
Fe1 P1 Ce1 75.961(19) 9_356 9_456 ? 
Fe1 P1 Ce1 75.961(19) . 9_456 ? 
Fe1 P1 Ce1 141.861(6) 9_456 9_456 ? 
Fe1 P1 Ce1 141.861(6) 1_565 9_456 ? 
Ce1 P1 Ce1 115.58(6) 9_566 9_456 ? 
Fe1 P1 Ce1 75.961(19) 9_356 9_466 ? 
Fe1 P1 Ce1 141.861(6) . 9_466 ? 
Fe1 P1 Ce1 141.861(6) 9_456 9_466 ? 
Fe1 P1 Ce1 75.961(19) 1_565 9_466 ? 
Ce1 P1 Ce1 73.50(3) 9_566 9_466 ? 
Ce1 P1 Ce1 73.50(3) 9_456 9_466 ? 
Fe1 P1 Ce1 141.861(6) 9_356 9_556 ? 
Fe1 P1 Ce1 75.961(19) . 9_556 ? 
Fe1 P1 Ce1 75.961(19) 9_456 9_556 ? 
Fe1 P1 Ce1 141.861(6) 1_565 9_556 ? 
Ce1 P1 Ce1 73.50(3) 9_566 9_556 ? 
Ce1 P1 Ce1 73.50(3) 9_456 9_556 ? 
Ce1 P1 Ce1 115.58(6) 9_466 9_556 ? 
Ce1 O1 Ce1 114.71(3) 9 9_655 ? 
Ce1 O1 Ce1 106.916(13) 9 1_545 ? 
Ce1 O1 Ce1 106.916(13) 9_655 1_545 ? 
Ce1 O1 Ce1 106.917(13) 9 . ? 
Ce1 O1 Ce1 106.917(13) 9_655 . ? 
Ce1 O1 Ce1 114.71(3) 1_545 . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              32.89 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    0.955 
_refine_diff_density_min   -1.168 
_refine_diff_density_rms    0.287 
