The material described by CsV(MoO4)2 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded to one O(5), one O(6), two equivalent O(3), two equivalent O(4), three equivalent O(1), and three equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with three equivalent Mo(1)O4 tetrahedra, edges with three equivalent Mo(2)O4 tetrahedra,  a faceface with one V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra, corners with four equivalent Mo(1)O4 tetrahedra, and faces with two equivalent Cs(1)O12 cuboctahedra. In the second V site, V(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with four equivalent Mo(2)O4 tetrahedra, and faces with two equivalent Cs(1)O12 cuboctahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. In the second Mo site, Mo(2) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(2), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(2), and one Mo(1) atom. is represented by the CIF file [CIF]
data_CsV(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   5.814
_cell_length_c   8.335
_cell_angle_alpha   89.831
_cell_angle_beta   89.807
_cell_angle_gamma   60.063
_symmetry_Int_Tables_number   1
_cell_volume   244.039
_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
  Cs  Cs0  1  1.000  0.000  0.000  1.0
  Mo  Mo1  1  0.333  0.333  0.291  1.0
  Mo  Mo2  1  0.667  0.667  0.709  1.0
  O  O3  1  0.666  0.666  0.920  1.0
  O  O4  1  0.334  0.334  0.080  1.0
  O  O5  1  0.675  0.162  0.356  1.0
  O  O6  1  0.838  0.839  0.643  1.0
  O  O7  1  0.162  0.675  0.356  1.0
  O  O8  1  0.162  0.161  0.357  1.0
  O  O9  1  0.325  0.838  0.644  1.0
  O  O10  1  0.838  0.325  0.644  1.0
  V  V11  1  1.000  0.000  0.500  1.0
[/CIF]
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The material described by CsV(MoO4)2 crystallizes in the monoclinic C2/m space group. Cs(1) is bonded to one O(5), one O(6), two equivalent O(3), two equivalent O(4), three equivalent O(1), and three equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with three equivalent Mo(1)O4 tetrahedra, edges with three equivalent Mo(2)O4 tetrahedra,  a faceface with one V(1)O6 octahedra, and  a faceface with one V(2)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra, corners with four equivalent Mo(1)O4 tetrahedra, and faces with two equivalent Cs(1)O12 cuboctahedra. In the second V site, V(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with four equivalent Mo(2)O4 tetrahedra, and faces with two equivalent Cs(1)O12 cuboctahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(6), and two equivalent O(3) atoms to form MoO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. In the second Mo site, Mo(2) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form MoO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(2) atom. In the second O site, O(2) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(1), and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(2), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one V(2), and one Mo(1) atom. is represented by the CIF file [CIF]
data_CsV(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.811
_cell_length_b   5.814
_cell_length_c   8.335
_cell_angle_alpha   89.831
_cell_angle_beta   89.807
_cell_angle_gamma   60.063
_symmetry_Int_Tables_number   1
_cell_volume   244.039
_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
  Cs  Cs0  1  1.000  0.000  0.000  1.0
  Mo  Mo1  1  0.333  0.333  0.291  1.0
  Mo  Mo2  1  0.667  0.667  0.709  1.0
  O  O3  1  0.666  0.666  0.920  1.0
  O  O4  1  0.334  0.334  0.080  1.0
  O  O5  1  0.675  0.162  0.356  1.0
  O  O6  1  0.838  0.839  0.643  1.0
  O  O7  1  0.162  0.675  0.356  1.0
  O  O8  1  0.162  0.161  0.357  1.0
  O  O9  1  0.325  0.838  0.644  1.0
  O  O10  1  0.838  0.325  0.644  1.0
  V  V11  1  1.000  0.000  0.500  1.0
[/CIF]
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