The material structure described by MgV(SiO3)2 is Esseneite structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-61°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   6.787
_cell_length_c   6.793
_cell_angle_alpha   85.714
_cell_angle_beta   75.357
_cell_angle_gamma   75.003
_symmetry_Int_Tables_number   1
_cell_volume   233.946
_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  0.251  0.245  0.757  1.0
  Mg  Mg1  1  0.749  0.755  0.243  1.0
  O  O2  1  0.554  0.636  0.657  1.0
  O  O3  1  0.946  0.341  0.364  1.0
  O  O4  1  0.446  0.364  0.343  1.0
  O  O5  1  0.054  0.659  0.636  1.0
  O  O6  1  0.871  0.380  0.861  1.0
  O  O7  1  0.631  0.141  0.622  1.0
  O  O8  1  0.129  0.620  0.139  1.0
  O  O9  1  0.369  0.859  0.378  1.0
  O  O10  1  0.167  0.969  0.783  1.0
  O  O11  1  0.336  0.213  0.033  1.0
  O  O12  1  0.664  0.787  0.967  1.0
  O  O13  1  0.833  0.031  0.217  1.0
  Si  Si14  1  0.780  0.614  0.787  1.0
  Si  Si15  1  0.720  0.213  0.388  1.0
  Si  Si16  1  0.280  0.787  0.612  1.0
  Si  Si17  1  0.220  0.386  0.213  1.0
  V  V18  1  0.753  0.097  0.905  1.0
  V  V19  1  0.247  0.903  0.095  1.0
[/CIF]
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The material structure described by MgV(SiO3)2 is Esseneite structured and crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-61°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-61°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), two equivalent V(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV(SiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.430
_cell_length_b   6.787
_cell_length_c   6.793
_cell_angle_alpha   85.714
_cell_angle_beta   75.357
_cell_angle_gamma   75.003
_symmetry_Int_Tables_number   1
_cell_volume   233.946
_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  0.251  0.245  0.757  1.0
  Mg  Mg1  1  0.749  0.755  0.243  1.0
  O  O2  1  0.554  0.636  0.657  1.0
  O  O3  1  0.946  0.341  0.364  1.0
  O  O4  1  0.446  0.364  0.343  1.0
  O  O5  1  0.054  0.659  0.636  1.0
  O  O6  1  0.871  0.380  0.861  1.0
  O  O7  1  0.631  0.141  0.622  1.0
  O  O8  1  0.129  0.620  0.139  1.0
  O  O9  1  0.369  0.859  0.378  1.0
  O  O10  1  0.167  0.969  0.783  1.0
  O  O11  1  0.336  0.213  0.033  1.0
  O  O12  1  0.664  0.787  0.967  1.0
  O  O13  1  0.833  0.031  0.217  1.0
  Si  Si14  1  0.780  0.614  0.787  1.0
  Si  Si15  1  0.720  0.213  0.388  1.0
  Si  Si16  1  0.280  0.787  0.612  1.0
  Si  Si17  1  0.220  0.386  0.213  1.0
  V  V18  1  0.753  0.097  0.905  1.0
  V  V19  1  0.247  0.903  0.095  1.0
[/CIF]
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