The material described by FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62c space group. Fe(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe6 pentagonal pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third O site, O(3) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe6 pentagonal pyramids. is represented by the CIF card [CIF]
data_FeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.308
_cell_length_c   10.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   258.737
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.327  0.993  0.125  1.0
  Fe  Fe1  1  0.327  0.993  0.375  1.0
  Fe  Fe2  1  0.007  0.334  0.125  1.0
  Fe  Fe3  1  0.007  0.334  0.375  1.0
  Fe  Fe4  1  0.666  0.673  0.125  1.0
  Fe  Fe5  1  0.666  0.673  0.375  1.0
  Fe  Fe6  1  0.334  0.007  0.625  1.0
  Fe  Fe7  1  0.334  0.007  0.875  1.0
  Fe  Fe8  1  0.673  0.666  0.625  1.0
  Fe  Fe9  1  0.673  0.666  0.875  1.0
  Fe  Fe10  1  0.993  0.327  0.875  1.0
  Fe  Fe11  1  0.993  0.327  0.625  1.0
  O  O12  1  0.989  0.665  0.750  1.0
  O  O13  1  0.333  0.667  0.514  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.333  0.667  0.986  1.0
  O  O17  1  0.335  0.324  0.750  1.0
  O  O18  1  0.676  0.011  0.750  1.0
  O  O19  1  0.324  0.335  0.250  1.0
  O  O20  1  0.667  0.333  0.014  1.0
  O  O21  1  0.667  0.333  0.486  1.0
  O  O22  1  0.011  0.676  0.250  1.0
  O  O23  1  0.665  0.989  0.250  1.0
[/CIF]
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The material described by FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62c space group. Fe(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of corner, face, and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are three inequivalent O sites. In the first O site, O(1) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe6 pentagonal pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third O site, O(3) is bonded to six equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OFe6 pentagonal pyramids. is represented by the CIF card [CIF]
data_FeO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.308
_cell_length_c   10.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   258.737
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.327  0.993  0.125  1.0
  Fe  Fe1  1  0.327  0.993  0.375  1.0
  Fe  Fe2  1  0.007  0.334  0.125  1.0
  Fe  Fe3  1  0.007  0.334  0.375  1.0
  Fe  Fe4  1  0.666  0.673  0.125  1.0
  Fe  Fe5  1  0.666  0.673  0.375  1.0
  Fe  Fe6  1  0.334  0.007  0.625  1.0
  Fe  Fe7  1  0.334  0.007  0.875  1.0
  Fe  Fe8  1  0.673  0.666  0.625  1.0
  Fe  Fe9  1  0.673  0.666  0.875  1.0
  Fe  Fe10  1  0.993  0.327  0.875  1.0
  Fe  Fe11  1  0.993  0.327  0.625  1.0
  O  O12  1  0.989  0.665  0.750  1.0
  O  O13  1  0.333  0.667  0.514  1.0
  O  O14  1  0.000  0.000  0.500  1.0
  O  O15  1  0.000  0.000  0.000  1.0
  O  O16  1  0.333  0.667  0.986  1.0
  O  O17  1  0.335  0.324  0.750  1.0
  O  O18  1  0.676  0.011  0.750  1.0
  O  O19  1  0.324  0.335  0.250  1.0
  O  O20  1  0.667  0.333  0.014  1.0
  O  O21  1  0.667  0.333  0.486  1.0
  O  O22  1  0.011  0.676  0.250  1.0
  O  O23  1  0.665  0.989  0.250  1.0
[/CIF]
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