The compound described by BaYTi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with nine equivalent Ti(1)O4 tetrahedra, edges with three equivalent Ti(2)O4 trigonal pyramids, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with nine equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 trigonal pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with four equivalent Ti(1)O4 tetrahedra, corners with two equivalent Ti(2)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the second Ti site, Ti(2) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra, corners with six equivalent Ti(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. 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 Y(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_BaYTi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.383
_cell_length_c   10.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   377.428
_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  0.504  1.0
  Ba  Ba1  1  0.333  0.667  0.004  1.0
  Y  Y2  1  0.667  0.333  0.864  1.0
  Y  Y3  1  0.333  0.667  0.364  1.0
  Ti  Ti4  1  0.849  0.151  0.184  1.0
  Ti  Ti5  1  0.697  0.849  0.684  1.0
  Ti  Ti6  1  0.151  0.303  0.684  1.0
  Ti  Ti7  1  0.849  0.697  0.184  1.0
  Ti  Ti8  1  0.303  0.151  0.184  1.0
  Ti  Ti9  1  0.151  0.849  0.684  1.0
  Ti  Ti10  1  0.000  0.000  0.488  1.0
  Ti  Ti11  1  0.000  0.000  0.988  1.0
  O  O12  1  0.824  0.176  0.001  1.0
  O  O13  1  0.647  0.824  0.501  1.0
  O  O14  1  0.176  0.353  0.501  1.0
  O  O15  1  0.824  0.647  0.001  1.0
  O  O16  1  0.353  0.176  0.001  1.0
  O  O17  1  0.176  0.824  0.501  1.0
  O  O18  1  0.000  0.000  0.792  1.0
  O  O19  1  0.000  0.000  0.292  1.0
  O  O20  1  0.506  0.494  0.243  1.0
  O  O21  1  0.012  0.506  0.743  1.0
  O  O22  1  0.494  0.988  0.743  1.0
  O  O23  1  0.506  0.012  0.243  1.0
  O  O24  1  0.494  0.506  0.743  1.0
  O  O25  1  0.988  0.494  0.243  1.0
[/CIF]
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The compound described by BaYTi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with nine equivalent Ti(1)O4 tetrahedra, edges with three equivalent Ti(2)O4 trigonal pyramids, and faces with four equivalent Y(1)O6 octahedra. Y(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form YO6 octahedra that share corners with nine equivalent Ti(1)O4 tetrahedra, corners with three equivalent Ti(2)O4 trigonal pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form TiO4 tetrahedra that share corners with three equivalent Y(1)O6 octahedra, corners with four equivalent Ti(1)O4 tetrahedra, corners with two equivalent Ti(2)O4 trigonal pyramids, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 42-60°. In the second Ti site, Ti(2) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 trigonal pyramids that share corners with three equivalent Y(1)O6 octahedra, corners with six equivalent Ti(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. 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 Y(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1), one Y(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_BaYTi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.383
_cell_length_c   10.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   377.428
_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  0.504  1.0
  Ba  Ba1  1  0.333  0.667  0.004  1.0
  Y  Y2  1  0.667  0.333  0.864  1.0
  Y  Y3  1  0.333  0.667  0.364  1.0
  Ti  Ti4  1  0.849  0.151  0.184  1.0
  Ti  Ti5  1  0.697  0.849  0.684  1.0
  Ti  Ti6  1  0.151  0.303  0.684  1.0
  Ti  Ti7  1  0.849  0.697  0.184  1.0
  Ti  Ti8  1  0.303  0.151  0.184  1.0
  Ti  Ti9  1  0.151  0.849  0.684  1.0
  Ti  Ti10  1  0.000  0.000  0.488  1.0
  Ti  Ti11  1  0.000  0.000  0.988  1.0
  O  O12  1  0.824  0.176  0.001  1.0
  O  O13  1  0.647  0.824  0.501  1.0
  O  O14  1  0.176  0.353  0.501  1.0
  O  O15  1  0.824  0.647  0.001  1.0
  O  O16  1  0.353  0.176  0.001  1.0
  O  O17  1  0.176  0.824  0.501  1.0
  O  O18  1  0.000  0.000  0.792  1.0
  O  O19  1  0.000  0.000  0.292  1.0
  O  O20  1  0.506  0.494  0.243  1.0
  O  O21  1  0.012  0.506  0.743  1.0
  O  O22  1  0.494  0.988  0.743  1.0
  O  O23  1  0.506  0.012  0.243  1.0
  O  O24  1  0.494  0.506  0.743  1.0
  O  O25  1  0.988  0.494  0.243  1.0
[/CIF]
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