The compound described by BaV4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 trigonal pyramids that share corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent V(2)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), one V(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent V(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlV4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   10.672
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.922
_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
  Ba  Ba0  1  0.667  0.333  0.470  1.0
  Ba  Ba1  1  0.333  0.667  0.970  1.0
  Al  Al2  1  0.667  0.333  0.869  1.0
  Al  Al3  1  0.333  0.667  0.369  1.0
  V  V4  1  0.834  0.166  0.178  1.0
  V  V5  1  0.668  0.834  0.678  1.0
  V  V6  1  0.166  0.332  0.678  1.0
  V  V7  1  0.834  0.668  0.178  1.0
  V  V8  1  0.332  0.166  0.178  1.0
  V  V9  1  0.166  0.834  0.678  1.0
  V  V10  1  0.000  0.000  0.466  1.0
  V  V11  1  0.000  0.000  0.966  1.0
  O  O12  1  0.816  0.184  0.993  1.0
  O  O13  1  0.632  0.816  0.493  1.0
  O  O14  1  0.184  0.368  0.493  1.0
  O  O15  1  0.816  0.632  0.993  1.0
  O  O16  1  0.368  0.184  0.993  1.0
  O  O17  1  0.184  0.816  0.493  1.0
  O  O18  1  0.000  0.000  0.783  1.0
  O  O19  1  0.000  0.000  0.283  1.0
  O  O20  1  0.493  0.507  0.277  1.0
  O  O21  1  0.986  0.493  0.777  1.0
  O  O22  1  0.507  0.014  0.777  1.0
  O  O23  1  0.493  0.986  0.277  1.0
  O  O24  1  0.507  0.493  0.777  1.0
  O  O25  1  0.014  0.507  0.277  1.0
[/CIF]
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The compound described by BaV4AlO7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(3) and six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(2) and three equivalent O(1) atoms to form VO4 trigonal pyramids that share corners with three equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. Al(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent V(2)O4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one V(1), one V(2), and one Al(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one V(2) and three equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ba(1), two equivalent V(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAlV4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.993
_cell_length_b   5.993
_cell_length_c   10.672
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   331.922
_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
  Ba  Ba0  1  0.667  0.333  0.470  1.0
  Ba  Ba1  1  0.333  0.667  0.970  1.0
  Al  Al2  1  0.667  0.333  0.869  1.0
  Al  Al3  1  0.333  0.667  0.369  1.0
  V  V4  1  0.834  0.166  0.178  1.0
  V  V5  1  0.668  0.834  0.678  1.0
  V  V6  1  0.166  0.332  0.678  1.0
  V  V7  1  0.834  0.668  0.178  1.0
  V  V8  1  0.332  0.166  0.178  1.0
  V  V9  1  0.166  0.834  0.678  1.0
  V  V10  1  0.000  0.000  0.466  1.0
  V  V11  1  0.000  0.000  0.966  1.0
  O  O12  1  0.816  0.184  0.993  1.0
  O  O13  1  0.632  0.816  0.493  1.0
  O  O14  1  0.184  0.368  0.493  1.0
  O  O15  1  0.816  0.632  0.993  1.0
  O  O16  1  0.368  0.184  0.993  1.0
  O  O17  1  0.184  0.816  0.493  1.0
  O  O18  1  0.000  0.000  0.783  1.0
  O  O19  1  0.000  0.000  0.283  1.0
  O  O20  1  0.493  0.507  0.277  1.0
  O  O21  1  0.986  0.493  0.777  1.0
  O  O22  1  0.507  0.014  0.777  1.0
  O  O23  1  0.493  0.986  0.277  1.0
  O  O24  1  0.507  0.493  0.777  1.0
  O  O25  1  0.014  0.507  0.277  1.0
[/CIF]
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