The compound described by W3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. In the second W site, W(2) is bonded in a 11-coordinate geometry to four equivalent Mn(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third W site, W(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. Mn(1) is bonded in a 7-coordinate geometry to four equivalent W(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent W(1), four equivalent W(2), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one W(1), four equivalent W(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one W(2), two equivalent W(3), four equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one W(3), two equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnB4W3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.070
_cell_length_b   3.141
_cell_length_c   8.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.783
_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
  Mn  Mn0  1  0.000  0.000  0.139  1.0
  B  B1  1  0.000  0.000  0.430  1.0
  B  B2  1  0.000  0.500  0.948  1.0
  B  B3  1  0.500  0.500  0.071  1.0
  B  B4  1  0.500  0.000  0.557  1.0
  W  W5  1  0.000  0.500  0.646  1.0
  W  W6  1  0.500  0.500  0.349  1.0
  W  W7  1  0.500  0.000  0.860  1.0
[/CIF]
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The compound described by W3MnB4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are three inequivalent W sites. In the first W site, W(1) is bonded in a 7-coordinate geometry to one B(2), two equivalent B(1), and four equivalent B(4) atoms. In the second W site, W(2) is bonded in a 11-coordinate geometry to four equivalent Mn(1), one B(3), two equivalent B(4), and four equivalent B(1) atoms. In the third W site, W(3) is bonded in a 7-coordinate geometry to one B(4), two equivalent B(3), and four equivalent B(2) atoms. Mn(1) is bonded in a 7-coordinate geometry to four equivalent W(2), one B(1), two equivalent B(2), and four equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to two equivalent W(1), four equivalent W(2), one Mn(1), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to one W(1), four equivalent W(3), two equivalent Mn(1), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to one W(2), two equivalent W(3), four equivalent Mn(1), and two equivalent B(2) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to one W(3), two equivalent W(2), four equivalent W(1), and two equivalent B(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnB4W3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.070
_cell_length_b   3.141
_cell_length_c   8.275
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   79.783
_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
  Mn  Mn0  1  0.000  0.000  0.139  1.0
  B  B1  1  0.000  0.000  0.430  1.0
  B  B2  1  0.000  0.500  0.948  1.0
  B  B3  1  0.500  0.500  0.071  1.0
  B  B4  1  0.500  0.000  0.557  1.0
  W  W5  1  0.000  0.500  0.646  1.0
  W  W6  1  0.500  0.500  0.349  1.0
  W  W7  1  0.500  0.000  0.860  1.0
[/CIF]
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