The compound described by MgOs3B4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 14-coordinate geometry to four equivalent Os(1), four equivalent Os(2), two equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one B(2), two equivalent B(1), and three equivalent B(3) atoms. In the second Os site, Os(2) is bonded in a 10-coordinate geometry to four equivalent Mg(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Os(2), and four equivalent Os(1) atoms. In the second B site, B(2) is bonded to two equivalent Os(1), two equivalent Os(2), and four equivalent B(3) atoms to form distorted face-sharing BB4Os4 hexagonal bipyramids. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent Mg(1), one Os(2), three equivalent Os(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_MgB4Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.913
_cell_length_b   6.109
_cell_length_c   9.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.793
_symmetry_Int_Tables_number   1
_cell_volume   168.567
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  B  B2  1  0.623  0.246  0.250  1.0
  B  B3  1  0.377  0.754  0.750  1.0
  B  B4  1  0.346  0.692  0.250  1.0
  B  B5  1  0.654  0.308  0.750  1.0
  B  B6  1  0.159  0.318  0.890  1.0
  B  B7  1  0.841  0.682  0.390  1.0
  B  B8  1  0.841  0.682  0.110  1.0
  B  B9  1  0.159  0.318  0.610  1.0
  Os  Os10  1  0.200  0.400  0.107  1.0
  Os  Os11  1  0.016  0.032  0.750  1.0
  Os  Os12  1  0.984  0.968  0.250  1.0
  Os  Os13  1  0.800  0.600  0.893  1.0
  Os  Os14  1  0.800  0.600  0.607  1.0
  Os  Os15  1  0.200  0.400  0.393  1.0
[/CIF]
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The compound described by MgOs3B4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded in a 14-coordinate geometry to four equivalent Os(1), four equivalent Os(2), two equivalent B(1), and four equivalent B(3) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one B(2), two equivalent B(1), and three equivalent B(3) atoms. In the second Os site, Os(2) is bonded in a 10-coordinate geometry to four equivalent Mg(1), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Mg(1), two equivalent Os(2), and four equivalent Os(1) atoms. In the second B site, B(2) is bonded to two equivalent Os(1), two equivalent Os(2), and four equivalent B(3) atoms to form distorted face-sharing BB4Os4 hexagonal bipyramids. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent Mg(1), one Os(2), three equivalent Os(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_MgB4Os3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.913
_cell_length_b   6.109
_cell_length_c   9.754
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   103.793
_symmetry_Int_Tables_number   1
_cell_volume   168.567
_cell_formula_units_Z   2
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
  Mg  Mg0  1  0.500  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.000  0.500  1.0
  B  B2  1  0.623  0.246  0.250  1.0
  B  B3  1  0.377  0.754  0.750  1.0
  B  B4  1  0.346  0.692  0.250  1.0
  B  B5  1  0.654  0.308  0.750  1.0
  B  B6  1  0.159  0.318  0.890  1.0
  B  B7  1  0.841  0.682  0.390  1.0
  B  B8  1  0.841  0.682  0.110  1.0
  B  B9  1  0.159  0.318  0.610  1.0
  Os  Os10  1  0.200  0.400  0.107  1.0
  Os  Os11  1  0.016  0.032  0.750  1.0
  Os  Os12  1  0.984  0.968  0.250  1.0
  Os  Os13  1  0.800  0.600  0.893  1.0
  Os  Os14  1  0.800  0.600  0.607  1.0
  Os  Os15  1  0.200  0.400  0.393  1.0
[/CIF]
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