The material described by NaV4Cd3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Cd site, Cd(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(1), and one Cd(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Cd(1), one Cd(2), and one Cd(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(2), and one Cd(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent V(2), and one Cd(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent V(1), and one Cd(1) atom. In the seventh O site, O(7) is bonded to two equivalent V(2), one Cd(2), and one Cd(3) atom to form distorted corner-sharing OV2Cd2 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent V(1), one Cd(2), and one Cd(3) atom to form distorted corner-sharing OV2Cd2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV4Cd3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.647
_cell_length_b   5.348
_cell_length_c   5.387
_cell_angle_alpha   89.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.319
_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
  Na  Na0  1  0.500  0.494  0.534  1.0
  V  V1  1  0.255  0.001  0.502  1.0
  V  V2  1  0.747  0.499  0.003  1.0
  V  V3  1  0.745  0.001  0.502  1.0
  V  V4  1  0.253  0.499  0.003  1.0
  Cd  Cd5  1  0.500  0.006  0.033  1.0
  Cd  Cd6  1  0.000  0.506  0.469  1.0
  Cd  Cd7  1  0.000  0.993  0.966  1.0
  O  O8  1  0.294  0.194  0.787  1.0
  O  O9  1  0.712  0.294  0.285  1.0
  O  O10  1  0.792  0.803  0.212  1.0
  O  O11  1  0.208  0.701  0.707  1.0
  O  O12  1  0.208  0.803  0.212  1.0
  O  O13  1  0.792  0.701  0.707  1.0
  O  O14  1  0.706  0.194  0.787  1.0
  O  O15  1  0.288  0.294  0.285  1.0
  O  O16  1  0.500  0.588  0.978  1.0
  O  O17  1  0.500  0.931  0.479  1.0
  O  O18  1  0.000  0.415  0.023  1.0
  O  O19  1  0.000  0.085  0.523  1.0
[/CIF]
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The material described by NaV4Cd3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. Na(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. There are three inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Cd site, Cd(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(1), and one Cd(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one V(1), one V(2), one Cd(1), one Cd(2), and one Cd(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Na(1), one V(1), one V(2), one Cd(2), and one Cd(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Na(1), two equivalent V(2), and one Cd(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent V(1), and one Cd(1) atom. In the seventh O site, O(7) is bonded to two equivalent V(2), one Cd(2), and one Cd(3) atom to form distorted corner-sharing OV2Cd2 tetrahedra. In the eighth O site, O(8) is bonded to two equivalent V(1), one Cd(2), and one Cd(3) atom to form distorted corner-sharing OV2Cd2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaV4Cd3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.647
_cell_length_b   5.348
_cell_length_c   5.387
_cell_angle_alpha   89.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   220.319
_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
  Na  Na0  1  0.500  0.494  0.534  1.0
  V  V1  1  0.255  0.001  0.502  1.0
  V  V2  1  0.747  0.499  0.003  1.0
  V  V3  1  0.745  0.001  0.502  1.0
  V  V4  1  0.253  0.499  0.003  1.0
  Cd  Cd5  1  0.500  0.006  0.033  1.0
  Cd  Cd6  1  0.000  0.506  0.469  1.0
  Cd  Cd7  1  0.000  0.993  0.966  1.0
  O  O8  1  0.294  0.194  0.787  1.0
  O  O9  1  0.712  0.294  0.285  1.0
  O  O10  1  0.792  0.803  0.212  1.0
  O  O11  1  0.208  0.701  0.707  1.0
  O  O12  1  0.208  0.803  0.212  1.0
  O  O13  1  0.792  0.701  0.707  1.0
  O  O14  1  0.706  0.194  0.787  1.0
  O  O15  1  0.288  0.294  0.285  1.0
  O  O16  1  0.500  0.588  0.978  1.0
  O  O17  1  0.500  0.931  0.479  1.0
  O  O18  1  0.000  0.415  0.023  1.0
  O  O19  1  0.000  0.085  0.523  1.0
[/CIF]
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