The material structure described by MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. Mo(1) is bonded in a 14-coordinate geometry to one Fe(1), one Fe(10), one Fe(3), one Fe(4), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), two equivalent Fe(8), one C(2), one C(3), and one C(4) atom. There are eleven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(1), and one C(3) atom. In the second Fe site, Fe(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1), one C(2), and one C(4) atom. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(1), and one C(3) atom. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(2), and one C(4) atom. In the fifth Fe site, Fe(5) is bonded in a distorted water-like geometry to two equivalent Mo(1), one C(1), and one C(3) atom. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the seventh Fe site, Fe(7) is bonded in a distorted water-like geometry to one C(2) and one C(4) atom. In the eighth Fe site, Fe(8) is bonded in a distorted L-shaped geometry to two equivalent Mo(1), one C(2), and one C(4) atom. In the ninth Fe site, Fe(9) is bonded in a distorted water-like geometry to one Mo(1), one C(1), and one C(3) atom. In the tenth Fe site, Fe(10) is bonded in a distorted water-like geometry to one Mo(1), one C(2), and one C(4) atom. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one C(1), one C(3), and one C(4) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(11), one Fe(3), one Fe(5), one Fe(6), and one Fe(9) atom. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Mo(1), one Fe(10), one Fe(2), one Fe(4), one Fe(6), one Fe(7), and one Fe(8) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Mo(1), one Fe(1), one Fe(11), one Fe(3), one Fe(5), one Fe(6), and one Fe(9) atom. In the fourth C site, C(4) is bonded in a 7-coordinate geometry to one Mo(1), one Fe(10), one Fe(11), one Fe(2), one Fe(4), one Fe(7), and one Fe(8) atom. is represented by the CIF card [CIF]
data_Fe11MoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.527
_cell_length_b   5.051
_cell_length_c   6.844
_cell_angle_alpha   89.602
_cell_angle_beta   89.967
_cell_angle_gamma   89.379
_symmetry_Int_Tables_number   1
_cell_volume   156.466
_cell_formula_units_Z   1
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  0.832  0.034  0.254  1.0
  Fe  Fe1  1  0.334  0.460  0.751  1.0
  Fe  Fe2  1  0.664  0.542  0.252  1.0
  Fe  Fe3  1  0.166  0.962  0.755  1.0
  Fe  Fe4  1  0.335  0.174  0.081  1.0
  Fe  Fe5  1  0.165  0.676  0.434  1.0
  Fe  Fe6  1  0.664  0.819  0.565  1.0
  Fe  Fe7  1  0.670  0.824  0.924  1.0
  Fe  Fe8  1  0.178  0.685  0.074  1.0
  Fe  Fe9  1  0.830  0.324  0.561  1.0
  Fe  Fe10  1  0.329  0.177  0.438  1.0
  Mo  Mo11  1  0.835  0.319  0.938  1.0
  C  C12  1  0.436  0.878  0.260  1.0
  C  C13  1  0.944  0.631  0.730  1.0
  C  C14  1  0.062  0.378  0.255  1.0
  C  C15  1  0.554  0.119  0.729  1.0
[/CIF]
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The material structure described by MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. Mo(1) is bonded in a 14-coordinate geometry to one Fe(1), one Fe(10), one Fe(3), one Fe(4), one Fe(9), two equivalent Fe(2), two equivalent Fe(5), two equivalent Fe(8), one C(2), one C(3), and one C(4) atom. There are eleven inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(1), and one C(3) atom. In the second Fe site, Fe(2) is bonded in a bent 150 degrees geometry to two equivalent Mo(1), one C(2), and one C(4) atom. In the third Fe site, Fe(3) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(1), and one C(3) atom. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Mo(1), one C(2), and one C(4) atom. In the fifth Fe site, Fe(5) is bonded in a distorted water-like geometry to two equivalent Mo(1), one C(1), and one C(3) atom. In the sixth Fe site, Fe(6) is bonded in a 3-coordinate geometry to one C(1), one C(2), and one C(3) atom. In the seventh Fe site, Fe(7) is bonded in a distorted water-like geometry to one C(2) and one C(4) atom. In the eighth Fe site, Fe(8) is bonded in a distorted L-shaped geometry to two equivalent Mo(1), one C(2), and one C(4) atom. In the ninth Fe site, Fe(9) is bonded in a distorted water-like geometry to one Mo(1), one C(1), and one C(3) atom. In the tenth Fe site, Fe(10) is bonded in a distorted water-like geometry to one Mo(1), one C(2), and one C(4) atom. In the eleventh Fe site, Fe(11) is bonded in a 3-coordinate geometry to one C(1), one C(3), and one C(4) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(11), one Fe(3), one Fe(5), one Fe(6), and one Fe(9) atom. In the second C site, C(2) is bonded in a 7-coordinate geometry to one Mo(1), one Fe(10), one Fe(2), one Fe(4), one Fe(6), one Fe(7), and one Fe(8) atom. In the third C site, C(3) is bonded in a 6-coordinate geometry to one Mo(1), one Fe(1), one Fe(11), one Fe(3), one Fe(5), one Fe(6), and one Fe(9) atom. In the fourth C site, C(4) is bonded in a 7-coordinate geometry to one Mo(1), one Fe(10), one Fe(11), one Fe(2), one Fe(4), one Fe(7), and one Fe(8) atom. is represented by the CIF card [CIF]
data_Fe11MoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.527
_cell_length_b   5.051
_cell_length_c   6.844
_cell_angle_alpha   89.602
_cell_angle_beta   89.967
_cell_angle_gamma   89.379
_symmetry_Int_Tables_number   1
_cell_volume   156.466
_cell_formula_units_Z   1
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  0.832  0.034  0.254  1.0
  Fe  Fe1  1  0.334  0.460  0.751  1.0
  Fe  Fe2  1  0.664  0.542  0.252  1.0
  Fe  Fe3  1  0.166  0.962  0.755  1.0
  Fe  Fe4  1  0.335  0.174  0.081  1.0
  Fe  Fe5  1  0.165  0.676  0.434  1.0
  Fe  Fe6  1  0.664  0.819  0.565  1.0
  Fe  Fe7  1  0.670  0.824  0.924  1.0
  Fe  Fe8  1  0.178  0.685  0.074  1.0
  Fe  Fe9  1  0.830  0.324  0.561  1.0
  Fe  Fe10  1  0.329  0.177  0.438  1.0
  Mo  Mo11  1  0.835  0.319  0.938  1.0
  C  C12  1  0.436  0.878  0.260  1.0
  C  C13  1  0.944  0.631  0.730  1.0
  C  C14  1  0.062  0.378  0.255  1.0
  C  C15  1  0.554  0.119  0.729  1.0
[/CIF]
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