The structure described by BaTi(AsO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one As(1) atom. is represented by the CIF file [CIF]
data_BaTi(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.111
_cell_length_c   7.991
_cell_angle_alpha   87.298
_cell_angle_beta   87.298
_cell_angle_gamma   65.228
_symmetry_Int_Tables_number   1
_cell_volume   189.266
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.364  0.364  0.797  1.0
  As  As3  1  0.636  0.636  0.203  1.0
  O  O4  1  0.306  0.306  0.598  1.0
  O  O5  1  0.694  0.694  0.402  1.0
  O  O6  1  0.733  0.227  0.820  1.0
  O  O7  1  0.267  0.773  0.180  1.0
  O  O8  1  0.773  0.267  0.180  1.0
  O  O9  1  0.227  0.733  0.820  1.0
  O  O10  1  0.220  0.220  0.954  1.0
  O  O11  1  0.780  0.780  0.046  1.0
[/CIF]
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The structure described by BaTi(AsO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent As(1)O4 tetrahedra. As(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form AsO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-46°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Ti(1), and one As(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one As(1) atom. is represented by the CIF file [CIF]
data_BaTi(AsO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.111
_cell_length_c   7.991
_cell_angle_alpha   87.298
_cell_angle_beta   87.298
_cell_angle_gamma   65.228
_symmetry_Int_Tables_number   1
_cell_volume   189.266
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  As  As2  1  0.364  0.364  0.797  1.0
  As  As3  1  0.636  0.636  0.203  1.0
  O  O4  1  0.306  0.306  0.598  1.0
  O  O5  1  0.694  0.694  0.402  1.0
  O  O6  1  0.733  0.227  0.820  1.0
  O  O7  1  0.267  0.773  0.180  1.0
  O  O8  1  0.773  0.267  0.180  1.0
  O  O9  1  0.227  0.733  0.820  1.0
  O  O10  1  0.220  0.220  0.954  1.0
  O  O11  1  0.780  0.780  0.046  1.0
[/CIF]
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