The material described by CaNdV4O12 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Nd(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Nd(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaNdV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.317
_cell_length_b   5.317
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.454
_symmetry_Int_Tables_number   1
_cell_volume   212.897
_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
  Ca  Ca0  1  0.490  0.510  0.000  1.0
  Nd  Nd1  1  0.013  0.987  0.500  1.0
  V  V2  1  0.505  0.999  0.246  1.0
  V  V3  1  0.505  0.999  0.754  1.0
  V  V4  1  0.001  0.495  0.754  1.0
  V  V5  1  0.001  0.495  0.246  1.0
  O  O6  1  0.274  0.278  0.249  1.0
  O  O7  1  0.722  0.726  0.249  1.0
  O  O8  1  0.722  0.726  0.751  1.0
  O  O9  1  0.274  0.278  0.751  1.0
  O  O10  1  0.223  0.777  0.224  1.0
  O  O11  1  0.781  0.219  0.281  1.0
  O  O12  1  0.781  0.219  0.719  1.0
  O  O13  1  0.223  0.777  0.776  1.0
  O  O14  1  0.528  0.034  0.000  1.0
  O  O15  1  0.466  0.980  0.500  1.0
  O  O16  1  0.966  0.472  0.000  1.0
  O  O17  1  0.020  0.534  0.500  1.0
[/CIF]
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The material described by CaNdV4O12 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 10-coordinate geometry to two equivalent O(2), four equivalent O(1), and four equivalent O(4) atoms. Nd(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra and faces with eight equivalent V(1)O6 octahedra. V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and faces with two equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 12-20°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Nd(1), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Nd(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent Ca(1) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Nd(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_CaNdV4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.317
_cell_length_b   5.317
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.454
_symmetry_Int_Tables_number   1
_cell_volume   212.897
_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
  Ca  Ca0  1  0.490  0.510  0.000  1.0
  Nd  Nd1  1  0.013  0.987  0.500  1.0
  V  V2  1  0.505  0.999  0.246  1.0
  V  V3  1  0.505  0.999  0.754  1.0
  V  V4  1  0.001  0.495  0.754  1.0
  V  V5  1  0.001  0.495  0.246  1.0
  O  O6  1  0.274  0.278  0.249  1.0
  O  O7  1  0.722  0.726  0.249  1.0
  O  O8  1  0.722  0.726  0.751  1.0
  O  O9  1  0.274  0.278  0.751  1.0
  O  O10  1  0.223  0.777  0.224  1.0
  O  O11  1  0.781  0.219  0.281  1.0
  O  O12  1  0.781  0.219  0.719  1.0
  O  O13  1  0.223  0.777  0.776  1.0
  O  O14  1  0.528  0.034  0.000  1.0
  O  O15  1  0.466  0.980  0.500  1.0
  O  O16  1  0.966  0.472  0.000  1.0
  O  O17  1  0.020  0.534  0.500  1.0
[/CIF]
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