The compound described by MgSb2O crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(5), and one O(1) atom. In the second Mg site, Mg(2) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(6), and one O(2) atom. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(1) atoms. In the third Sb site, Sb(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to two equivalent Sb(3), two equivalent Sb(6), and four equivalent Sb(5) atoms. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to three equivalent Mg(1), one Sb(5), and two equivalent Sb(4) atoms. In the sixth Sb site, Sb(6) is bonded in a 6-coordinate geometry to three equivalent Mg(2), one Sb(6), and two equivalent Sb(4) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Sb(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_MgSb2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   9.560
_cell_length_c   9.568
_cell_angle_alpha   120.028
_cell_angle_beta   89.855
_cell_angle_gamma   90.073
_symmetry_Int_Tables_number   1
_cell_volume   512.981
_cell_formula_units_Z   6
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  0.139  0.360  0.360  1.0
  Mg  Mg1  1  0.139  0.640  1.000  1.0
  Mg  Mg2  1  0.137  0.000  0.641  1.0
  Mg  Mg3  1  0.861  0.640  0.640  1.0
  Mg  Mg4  1  0.861  0.360  0.000  1.0
  Mg  Mg5  1  0.863  0.000  0.359  1.0
  Sb  Sb6  1  0.000  0.000  0.000  1.0
  Sb  Sb7  1  0.500  0.000  0.000  1.0
  Sb  Sb8  1  0.000  0.667  0.333  1.0
  Sb  Sb9  1  0.000  0.333  0.667  1.0
  Sb  Sb10  1  0.500  0.666  0.333  1.0
  Sb  Sb11  1  0.500  0.334  0.667  1.0
  Sb  Sb12  1  0.623  0.374  0.373  1.0
  Sb  Sb13  1  0.623  0.626  1.000  1.0
  Sb  Sb14  1  0.623  0.000  0.626  1.0
  Sb  Sb15  1  0.377  0.626  0.627  1.0
  Sb  Sb16  1  0.377  0.374  0.000  1.0
  Sb  Sb17  1  0.377  0.000  0.374  1.0
  O  O18  1  0.200  0.162  0.161  1.0
  O  O19  1  0.200  0.838  0.999  1.0
  O  O20  1  0.201  0.000  0.837  1.0
  O  O21  1  0.800  0.838  0.839  1.0
  O  O22  1  0.800  0.162  0.001  1.0
  O  O23  1  0.799  0.000  0.163  1.0
[/CIF]
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The compound described by MgSb2O crystallizes in the monoclinic C2/m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(5), and one O(1) atom. In the second Mg site, Mg(2) is bonded in a single-bond geometry to two equivalent Sb(3), three equivalent Sb(6), and one O(2) atom. There are six inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to two equivalent O(2) and four equivalent O(1) atoms. In the third Sb site, Sb(3) is bonded in a distorted body-centered cubic geometry to two equivalent Mg(2), four equivalent Mg(1), and two equivalent Sb(4) atoms. In the fourth Sb site, Sb(4) is bonded in a body-centered cubic geometry to two equivalent Sb(3), two equivalent Sb(6), and four equivalent Sb(5) atoms. In the fifth Sb site, Sb(5) is bonded in a 6-coordinate geometry to three equivalent Mg(1), one Sb(5), and two equivalent Sb(4) atoms. In the sixth Sb site, Sb(6) is bonded in a 6-coordinate geometry to three equivalent Mg(2), one Sb(6), and two equivalent Sb(4) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Sb(1), and one Sb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(2), one Sb(1), and one Sb(2) atom. is represented by the CIF card [CIF]
data_MgSb2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   9.560
_cell_length_c   9.568
_cell_angle_alpha   120.028
_cell_angle_beta   89.855
_cell_angle_gamma   90.073
_symmetry_Int_Tables_number   1
_cell_volume   512.981
_cell_formula_units_Z   6
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  0.139  0.360  0.360  1.0
  Mg  Mg1  1  0.139  0.640  1.000  1.0
  Mg  Mg2  1  0.137  0.000  0.641  1.0
  Mg  Mg3  1  0.861  0.640  0.640  1.0
  Mg  Mg4  1  0.861  0.360  0.000  1.0
  Mg  Mg5  1  0.863  0.000  0.359  1.0
  Sb  Sb6  1  0.000  0.000  0.000  1.0
  Sb  Sb7  1  0.500  0.000  0.000  1.0
  Sb  Sb8  1  0.000  0.667  0.333  1.0
  Sb  Sb9  1  0.000  0.333  0.667  1.0
  Sb  Sb10  1  0.500  0.666  0.333  1.0
  Sb  Sb11  1  0.500  0.334  0.667  1.0
  Sb  Sb12  1  0.623  0.374  0.373  1.0
  Sb  Sb13  1  0.623  0.626  1.000  1.0
  Sb  Sb14  1  0.623  0.000  0.626  1.0
  Sb  Sb15  1  0.377  0.626  0.627  1.0
  Sb  Sb16  1  0.377  0.374  0.000  1.0
  Sb  Sb17  1  0.377  0.000  0.374  1.0
  O  O18  1  0.200  0.162  0.161  1.0
  O  O19  1  0.200  0.838  0.999  1.0
  O  O20  1  0.201  0.000  0.837  1.0
  O  O21  1  0.800  0.838  0.839  1.0
  O  O22  1  0.800  0.162  0.001  1.0
  O  O23  1  0.799  0.000  0.163  1.0
[/CIF]
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