The structure described by NaCaVO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Ca(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted CaO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Ca(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa2CaV tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Ca(1), and one V(1) atom. is represented by the CIF card [CIF]
data_NaCaVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.648
_cell_length_b   5.648
_cell_length_c   7.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.478
_symmetry_Int_Tables_number   1
_cell_volume   206.474
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.827  0.173  0.750  1.0
  Ca  Ca3  1  0.173  0.827  0.250  1.0
  V  V4  1  0.147  0.853  0.750  1.0
  V  V5  1  0.853  0.147  0.250  1.0
  O  O6  1  0.255  0.191  0.750  1.0
  O  O7  1  0.253  0.747  0.551  1.0
  O  O8  1  0.809  0.745  0.750  1.0
  O  O9  1  0.747  0.253  0.051  1.0
  O  O10  1  0.191  0.255  0.250  1.0
  O  O11  1  0.253  0.747  0.949  1.0
  O  O12  1  0.747  0.253  0.449  1.0
  O  O13  1  0.745  0.809  0.250  1.0
[/CIF]
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The structure described by NaCaVO4 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra, corners with six equivalent V(1)O4 tetrahedra, and edges with two equivalent Na(1)O6 octahedra. Ca(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted CaO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 73-79°. V(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Na(1)O6 octahedra, corners with two equivalent Ca(1)O4 tetrahedra, and  an edgeedge with one Ca(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Ca(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing ONa2CaV tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Ca(1), and one V(1) atom. is represented by the CIF card [CIF]
data_NaCaVO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.648
_cell_length_b   5.648
_cell_length_c   7.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   114.478
_symmetry_Int_Tables_number   1
_cell_volume   206.474
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Ca  Ca2  1  0.827  0.173  0.750  1.0
  Ca  Ca3  1  0.173  0.827  0.250  1.0
  V  V4  1  0.147  0.853  0.750  1.0
  V  V5  1  0.853  0.147  0.250  1.0
  O  O6  1  0.255  0.191  0.750  1.0
  O  O7  1  0.253  0.747  0.551  1.0
  O  O8  1  0.809  0.745  0.750  1.0
  O  O9  1  0.747  0.253  0.051  1.0
  O  O10  1  0.191  0.255  0.250  1.0
  O  O11  1  0.253  0.747  0.949  1.0
  O  O12  1  0.747  0.253  0.449  1.0
  O  O13  1  0.745  0.809  0.250  1.0
[/CIF]
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