The structure described by Ba2YV3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO5 square pyramids. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YV3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.900
_cell_length_b   4.149
_cell_length_c   11.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.265
_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
  Ba  Ba0  1  0.500  0.500  0.322  1.0
  Ba  Ba1  1  0.500  0.500  0.678  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.153  1.0
  V  V4  1  0.000  0.000  0.847  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.119  1.0
  O  O8  1  0.500  0.000  0.881  1.0
  O  O9  1  0.000  0.500  0.126  1.0
  O  O10  1  0.000  0.500  0.874  1.0
  O  O11  1  0.000  0.000  0.325  1.0
  O  O12  1  0.000  0.000  0.675  1.0
[/CIF]
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The structure described by Ba2YV3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing VO5 square pyramids. In the second V site, V(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(2) atoms to form a mixture of edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YV3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.900
_cell_length_b   4.149
_cell_length_c   11.633
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   188.265
_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
  Ba  Ba0  1  0.500  0.500  0.322  1.0
  Ba  Ba1  1  0.500  0.500  0.678  1.0
  Y  Y2  1  0.500  0.500  0.000  1.0
  V  V3  1  0.000  0.000  0.153  1.0
  V  V4  1  0.000  0.000  0.847  1.0
  V  V5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.000  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.119  1.0
  O  O8  1  0.500  0.000  0.881  1.0
  O  O9  1  0.000  0.500  0.126  1.0
  O  O10  1  0.000  0.500  0.874  1.0
  O  O11  1  0.000  0.000  0.325  1.0
  O  O12  1  0.000  0.000  0.675  1.0
[/CIF]
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