The crystal structure described by MgTa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.511
_cell_length_c   7.609
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.282
_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  0.525  0.321  0.500  1.0
  Mg  Mg1  1  0.025  0.679  0.000  1.0
  Ta  Ta2  1  0.510  0.761  0.748  1.0
  Ta  Ta3  1  0.010  0.239  0.752  1.0
  Ta  Ta4  1  0.010  0.239  0.248  1.0
  Ta  Ta5  1  0.510  0.761  0.252  1.0
  O  O6  1  0.676  0.069  0.315  1.0
  O  O7  1  0.176  0.931  0.185  1.0
  O  O8  1  0.781  0.530  0.699  1.0
  O  O9  1  0.281  0.470  0.801  1.0
  O  O10  1  0.281  0.470  0.199  1.0
  O  O11  1  0.781  0.530  0.301  1.0
  O  O12  1  0.176  0.931  0.815  1.0
  O  O13  1  0.676  0.069  0.685  1.0
  O  O14  1  0.138  0.226  0.500  1.0
  O  O15  1  0.638  0.774  0.000  1.0
  O  O16  1  0.415  0.709  0.500  1.0
  O  O17  1  0.915  0.291  0.000  1.0
[/CIF]
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The crystal structure described by MgTa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.511
_cell_length_c   7.609
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.282
_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  0.525  0.321  0.500  1.0
  Mg  Mg1  1  0.025  0.679  0.000  1.0
  Ta  Ta2  1  0.510  0.761  0.748  1.0
  Ta  Ta3  1  0.010  0.239  0.752  1.0
  Ta  Ta4  1  0.010  0.239  0.248  1.0
  Ta  Ta5  1  0.510  0.761  0.252  1.0
  O  O6  1  0.676  0.069  0.315  1.0
  O  O7  1  0.176  0.931  0.185  1.0
  O  O8  1  0.781  0.530  0.699  1.0
  O  O9  1  0.281  0.470  0.801  1.0
  O  O10  1  0.281  0.470  0.199  1.0
  O  O11  1  0.781  0.530  0.301  1.0
  O  O12  1  0.176  0.931  0.815  1.0
  O  O13  1  0.676  0.069  0.685  1.0
  O  O14  1  0.138  0.226  0.500  1.0
  O  O15  1  0.638  0.774  0.000  1.0
  O  O16  1  0.415  0.709  0.500  1.0
  O  O17  1  0.915  0.291  0.000  1.0
[/CIF]
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