The material described by Sr2VMoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-19°. In the second Mo site, Mo(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one Mo(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2VMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.666
_cell_length_b   5.698
_cell_length_c   7.915
_cell_angle_alpha   89.983
_cell_angle_beta   90.003
_cell_angle_gamma   89.952
_symmetry_Int_Tables_number   1
_cell_volume   255.531
_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
  Sr  Sr0  1  0.500  0.997  0.230  1.0
  Sr  Sr1  1  1.000  0.503  0.230  1.0
  Sr  Sr2  1  0.500  0.003  0.770  1.0
  Sr  Sr3  1  0.000  0.497  0.770  1.0
  V  V4  1  0.500  0.500  1.000  1.0
  V  V5  1  1.000  0.000  0.000  1.0
  Mo  Mo6  1  0.000  1.000  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.990  0.047  0.238  1.0
  O  O9  1  0.510  0.453  0.238  1.0
  O  O10  1  0.010  0.953  0.762  1.0
  O  O11  1  0.490  0.547  0.762  1.0
  O  O12  1  0.250  0.250  0.983  1.0
  O  O13  1  0.750  0.750  0.017  1.0
  O  O14  1  0.250  0.750  0.025  1.0
  O  O15  1  0.750  0.250  0.975  1.0
  O  O16  1  0.251  0.249  0.528  1.0
  O  O17  1  0.749  0.751  0.472  1.0
  O  O18  1  0.249  0.749  0.457  1.0
  O  O19  1  0.751  0.251  0.543  1.0
[/CIF]
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The material described by Sr2VMoO6 crystallizes in the triclinic P-1 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second Sr site, Sr(2) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form distorted SrO12 cuboctahedra that share corners with four equivalent Sr(2)O12 cuboctahedra, faces with two equivalent Sr(2)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, faces with two equivalent V(2)O6 octahedra, faces with two equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-19°. In the second Mo site, Mo(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form MoO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, and faces with four equivalent Sr(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(2), and one Mo(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one Mo(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing OSr4V2 octahedra. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), one Mo(1), and one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2VMoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.666
_cell_length_b   5.698
_cell_length_c   7.915
_cell_angle_alpha   89.983
_cell_angle_beta   90.003
_cell_angle_gamma   89.952
_symmetry_Int_Tables_number   1
_cell_volume   255.531
_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
  Sr  Sr0  1  0.500  0.997  0.230  1.0
  Sr  Sr1  1  1.000  0.503  0.230  1.0
  Sr  Sr2  1  0.500  0.003  0.770  1.0
  Sr  Sr3  1  0.000  0.497  0.770  1.0
  V  V4  1  0.500  0.500  1.000  1.0
  V  V5  1  1.000  0.000  0.000  1.0
  Mo  Mo6  1  0.000  1.000  0.500  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.990  0.047  0.238  1.0
  O  O9  1  0.510  0.453  0.238  1.0
  O  O10  1  0.010  0.953  0.762  1.0
  O  O11  1  0.490  0.547  0.762  1.0
  O  O12  1  0.250  0.250  0.983  1.0
  O  O13  1  0.750  0.750  0.017  1.0
  O  O14  1  0.250  0.750  0.025  1.0
  O  O15  1  0.750  0.250  0.975  1.0
  O  O16  1  0.251  0.249  0.528  1.0
  O  O17  1  0.749  0.751  0.472  1.0
  O  O18  1  0.249  0.749  0.457  1.0
  O  O19  1  0.751  0.251  0.543  1.0
[/CIF]
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