The crystal structure described by BaTi2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and three equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and edges with two equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.932
_cell_length_b   10.304
_cell_length_c   10.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.419
_cell_formula_units_Z   4
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  0.250  0.049  0.176  1.0
  Ba  Ba1  1  0.750  0.451  0.676  1.0
  Ba  Ba2  1  0.250  0.549  0.324  1.0
  Ba  Ba3  1  0.750  0.951  0.824  1.0
  Ti  Ti4  1  0.750  0.232  0.397  1.0
  Ti  Ti5  1  0.750  0.854  0.408  1.0
  Ti  Ti6  1  0.250  0.146  0.592  1.0
  Ti  Ti7  1  0.750  0.354  0.092  1.0
  Ti  Ti8  1  0.750  0.732  0.103  1.0
  Ti  Ti9  1  0.250  0.268  0.897  1.0
  Ti  Ti10  1  0.250  0.768  0.603  1.0
  Ti  Ti11  1  0.250  0.646  0.908  1.0
  O  O12  1  0.750  0.236  0.220  1.0
  O  O13  1  0.250  0.327  0.070  1.0
  O  O14  1  0.750  0.301  0.917  1.0
  O  O15  1  0.750  0.513  0.148  1.0
  O  O16  1  0.250  0.487  0.852  1.0
  O  O17  1  0.250  0.699  0.083  1.0
  O  O18  1  0.250  0.987  0.648  1.0
  O  O19  1  0.250  0.264  0.720  1.0
  O  O20  1  0.750  0.801  0.583  1.0
  O  O21  1  0.250  0.600  0.575  1.0
  O  O22  1  0.750  0.736  0.280  1.0
  O  O23  1  0.250  0.827  0.430  1.0
  O  O24  1  0.750  0.673  0.930  1.0
  O  O25  1  0.750  0.900  0.075  1.0
  O  O26  1  0.750  0.400  0.425  1.0
  O  O27  1  0.750  0.173  0.570  1.0
  O  O28  1  0.250  0.199  0.417  1.0
  O  O29  1  0.750  0.013  0.352  1.0
  O  O30  1  0.250  0.100  0.925  1.0
  O  O31  1  0.250  0.764  0.780  1.0
[/CIF]
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The crystal structure described by BaTi2O5 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(4), and three equivalent O(5) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and edges with two equivalent Ti(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-40°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ti(1), and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ba(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTi2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.932
_cell_length_b   10.304
_cell_length_c   10.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.419
_cell_formula_units_Z   4
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  0.250  0.049  0.176  1.0
  Ba  Ba1  1  0.750  0.451  0.676  1.0
  Ba  Ba2  1  0.250  0.549  0.324  1.0
  Ba  Ba3  1  0.750  0.951  0.824  1.0
  Ti  Ti4  1  0.750  0.232  0.397  1.0
  Ti  Ti5  1  0.750  0.854  0.408  1.0
  Ti  Ti6  1  0.250  0.146  0.592  1.0
  Ti  Ti7  1  0.750  0.354  0.092  1.0
  Ti  Ti8  1  0.750  0.732  0.103  1.0
  Ti  Ti9  1  0.250  0.268  0.897  1.0
  Ti  Ti10  1  0.250  0.768  0.603  1.0
  Ti  Ti11  1  0.250  0.646  0.908  1.0
  O  O12  1  0.750  0.236  0.220  1.0
  O  O13  1  0.250  0.327  0.070  1.0
  O  O14  1  0.750  0.301  0.917  1.0
  O  O15  1  0.750  0.513  0.148  1.0
  O  O16  1  0.250  0.487  0.852  1.0
  O  O17  1  0.250  0.699  0.083  1.0
  O  O18  1  0.250  0.987  0.648  1.0
  O  O19  1  0.250  0.264  0.720  1.0
  O  O20  1  0.750  0.801  0.583  1.0
  O  O21  1  0.250  0.600  0.575  1.0
  O  O22  1  0.750  0.736  0.280  1.0
  O  O23  1  0.250  0.827  0.430  1.0
  O  O24  1  0.750  0.673  0.930  1.0
  O  O25  1  0.750  0.900  0.075  1.0
  O  O26  1  0.750  0.400  0.425  1.0
  O  O27  1  0.750  0.173  0.570  1.0
  O  O28  1  0.250  0.199  0.417  1.0
  O  O29  1  0.750  0.013  0.352  1.0
  O  O30  1  0.250  0.100  0.925  1.0
  O  O31  1  0.250  0.764  0.780  1.0
[/CIF]
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