The material described by MgV2(SiO3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four 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(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-60°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the third O site, O(3) is bonded in a T-shaped 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 Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   6.837
_cell_length_c   5.313
_cell_angle_alpha   76.161
_cell_angle_beta   103.839
_cell_angle_gamma   100.239
_symmetry_Int_Tables_number   1
_cell_volume   232.254
_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
  Mg  Mg0  1  0.423  0.423  0.750  1.0
  V  V1  1  0.088  0.088  0.750  1.0
  V  V2  1  0.892  0.892  0.250  1.0
  Si  Si3  1  0.168  0.637  0.747  1.0
  Si  Si4  1  0.370  0.815  0.239  1.0
  Si  Si5  1  0.637  0.168  0.753  1.0
  Si  Si6  1  0.815  0.370  0.261  1.0
  O  O7  1  0.016  0.807  0.648  1.0
  O  O8  1  0.185  0.961  0.140  1.0
  O  O9  1  0.127  0.391  0.778  1.0
  O  O10  1  0.339  0.684  0.542  1.0
  O  O11  1  0.606  0.901  0.271  1.0
  O  O12  1  0.320  0.655  0.034  1.0
  O  O13  1  0.684  0.339  0.958  1.0
  O  O14  1  0.391  0.127  0.722  1.0
  O  O15  1  0.655  0.320  0.466  1.0
  O  O16  1  0.901  0.606  0.229  1.0
  O  O17  1  0.807  0.016  0.852  1.0
  O  O18  1  0.961  0.185  0.360  1.0
[/CIF]
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The material described by MgV2(SiO3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with four equivalent Si(1)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with four 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(3), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-60°. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Si(2) atom. In the third O site, O(3) is bonded in a T-shaped 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 Si(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Si(1) and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(SiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.837
_cell_length_b   6.837
_cell_length_c   5.313
_cell_angle_alpha   76.161
_cell_angle_beta   103.839
_cell_angle_gamma   100.239
_symmetry_Int_Tables_number   1
_cell_volume   232.254
_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
  Mg  Mg0  1  0.423  0.423  0.750  1.0
  V  V1  1  0.088  0.088  0.750  1.0
  V  V2  1  0.892  0.892  0.250  1.0
  Si  Si3  1  0.168  0.637  0.747  1.0
  Si  Si4  1  0.370  0.815  0.239  1.0
  Si  Si5  1  0.637  0.168  0.753  1.0
  Si  Si6  1  0.815  0.370  0.261  1.0
  O  O7  1  0.016  0.807  0.648  1.0
  O  O8  1  0.185  0.961  0.140  1.0
  O  O9  1  0.127  0.391  0.778  1.0
  O  O10  1  0.339  0.684  0.542  1.0
  O  O11  1  0.606  0.901  0.271  1.0
  O  O12  1  0.320  0.655  0.034  1.0
  O  O13  1  0.684  0.339  0.958  1.0
  O  O14  1  0.391  0.127  0.722  1.0
  O  O15  1  0.655  0.320  0.466  1.0
  O  O16  1  0.901  0.606  0.229  1.0
  O  O17  1  0.807  0.016  0.852  1.0
  O  O18  1  0.961  0.185  0.360  1.0
[/CIF]
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