The material described by Fe(MoB2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(4), and four equivalent B(2) atoms. Fe(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(3), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), four equivalent Fe(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one Fe(1), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Mo(1), two equivalent Fe(1), one B(4), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one B(3), and two equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(B2Mo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.131
_cell_length_b   3.034
_cell_length_c   7.045
_cell_angle_alpha   77.563
_cell_angle_beta   77.161
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   63.636
_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  0.824  0.824  0.352  1.0
  B  B1  1  0.357  0.357  0.285  1.0
  B  B2  1  0.641  0.641  0.718  1.0
  B  B3  1  0.427  0.927  0.145  1.0
  B  B4  1  0.565  0.065  0.870  1.0
  Mo  Mo5  1  0.997  0.497  0.005  1.0
  Mo  Mo6  1  0.188  0.188  0.624  1.0
[/CIF]
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The material described by Fe(MoB2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(2), four equivalent B(3), and four equivalent B(4) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to one B(1), two equivalent B(4), and four equivalent B(2) atoms. Fe(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(3), and four equivalent B(1) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to one Mo(2), two equivalent Mo(1), four equivalent Fe(1), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mo(1), four equivalent Mo(2), one Fe(1), and two equivalent B(4) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Mo(1), two equivalent Fe(1), one B(4), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to two equivalent Mo(2), four equivalent Mo(1), one B(3), and two equivalent B(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe(B2Mo)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.131
_cell_length_b   3.034
_cell_length_c   7.045
_cell_angle_alpha   77.563
_cell_angle_beta   77.161
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   63.636
_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  0.824  0.824  0.352  1.0
  B  B1  1  0.357  0.357  0.285  1.0
  B  B2  1  0.641  0.641  0.718  1.0
  B  B3  1  0.427  0.927  0.145  1.0
  B  B4  1  0.565  0.065  0.870  1.0
  Mo  Mo5  1  0.997  0.497  0.005  1.0
  Mo  Mo6  1  0.188  0.188  0.624  1.0
[/CIF]
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