The structure described by CaTi3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ti(2) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   10.582
_cell_length_c   10.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.698
_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
  Ca  Ca0  1  0.674  0.750  0.933  1.0
  Ca  Ca1  1  0.174  0.250  0.567  1.0
  Ca  Ca2  1  0.326  0.250  0.067  1.0
  Ca  Ca3  1  0.826  0.750  0.433  1.0
  Ti  Ti4  1  0.301  0.027  0.307  1.0
  Ti  Ti5  1  0.801  0.973  0.193  1.0
  Ti  Ti6  1  0.699  0.527  0.693  1.0
  Ti  Ti7  1  0.199  0.473  0.807  1.0
  Ti  Ti8  1  0.310  0.750  0.218  1.0
  Ti  Ti9  1  0.810  0.250  0.282  1.0
  Ti  Ti10  1  0.690  0.250  0.782  1.0
  Ti  Ti11  1  0.190  0.750  0.718  1.0
  Ti  Ti12  1  0.801  0.527  0.193  1.0
  Ti  Ti13  1  0.301  0.473  0.307  1.0
  Ti  Ti14  1  0.199  0.027  0.807  1.0
  Ti  Ti15  1  0.699  0.973  0.693  1.0
  O  O16  1  0.934  0.120  0.724  1.0
  O  O17  1  0.434  0.880  0.776  1.0
  O  O18  1  0.066  0.620  0.276  1.0
  O  O19  1  0.566  0.380  0.224  1.0
  O  O20  1  0.066  0.880  0.276  1.0
  O  O21  1  0.566  0.120  0.224  1.0
  O  O22  1  0.934  0.380  0.724  1.0
  O  O23  1  0.434  0.620  0.776  1.0
  O  O24  1  0.457  0.119  0.719  1.0
  O  O25  1  0.957  0.881  0.781  1.0
  O  O26  1  0.543  0.619  0.281  1.0
  O  O27  1  0.043  0.381  0.219  1.0
  O  O28  1  0.543  0.881  0.281  1.0
  O  O29  1  0.043  0.119  0.219  1.0
  O  O30  1  0.457  0.381  0.719  1.0
  O  O31  1  0.957  0.619  0.781  1.0
  O  O32  1  0.169  0.750  0.565  1.0
  O  O33  1  0.669  0.250  0.935  1.0
  O  O34  1  0.831  0.250  0.435  1.0
  O  O35  1  0.331  0.750  0.065  1.0
  O  O36  1  0.217  0.420  0.952  1.0
  O  O37  1  0.717  0.580  0.548  1.0
  O  O38  1  0.783  0.920  0.048  1.0
  O  O39  1  0.283  0.080  0.452  1.0
  O  O40  1  0.783  0.580  0.048  1.0
  O  O41  1  0.283  0.420  0.452  1.0
  O  O42  1  0.217  0.080  0.952  1.0
  O  O43  1  0.717  0.920  0.548  1.0
[/CIF]
.
The structure described by CaTi3O7 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Ti(2) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Ca(1) and one Ti(1) atom. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CaTi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   10.582
_cell_length_c   10.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   630.698
_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
  Ca  Ca0  1  0.674  0.750  0.933  1.0
  Ca  Ca1  1  0.174  0.250  0.567  1.0
  Ca  Ca2  1  0.326  0.250  0.067  1.0
  Ca  Ca3  1  0.826  0.750  0.433  1.0
  Ti  Ti4  1  0.301  0.027  0.307  1.0
  Ti  Ti5  1  0.801  0.973  0.193  1.0
  Ti  Ti6  1  0.699  0.527  0.693  1.0
  Ti  Ti7  1  0.199  0.473  0.807  1.0
  Ti  Ti8  1  0.310  0.750  0.218  1.0
  Ti  Ti9  1  0.810  0.250  0.282  1.0
  Ti  Ti10  1  0.690  0.250  0.782  1.0
  Ti  Ti11  1  0.190  0.750  0.718  1.0
  Ti  Ti12  1  0.801  0.527  0.193  1.0
  Ti  Ti13  1  0.301  0.473  0.307  1.0
  Ti  Ti14  1  0.199  0.027  0.807  1.0
  Ti  Ti15  1  0.699  0.973  0.693  1.0
  O  O16  1  0.934  0.120  0.724  1.0
  O  O17  1  0.434  0.880  0.776  1.0
  O  O18  1  0.066  0.620  0.276  1.0
  O  O19  1  0.566  0.380  0.224  1.0
  O  O20  1  0.066  0.880  0.276  1.0
  O  O21  1  0.566  0.120  0.224  1.0
  O  O22  1  0.934  0.380  0.724  1.0
  O  O23  1  0.434  0.620  0.776  1.0
  O  O24  1  0.457  0.119  0.719  1.0
  O  O25  1  0.957  0.881  0.781  1.0
  O  O26  1  0.543  0.619  0.281  1.0
  O  O27  1  0.043  0.381  0.219  1.0
  O  O28  1  0.543  0.881  0.281  1.0
  O  O29  1  0.043  0.119  0.219  1.0
  O  O30  1  0.457  0.381  0.719  1.0
  O  O31  1  0.957  0.619  0.781  1.0
  O  O32  1  0.169  0.750  0.565  1.0
  O  O33  1  0.669  0.250  0.935  1.0
  O  O34  1  0.831  0.250  0.435  1.0
  O  O35  1  0.331  0.750  0.065  1.0
  O  O36  1  0.217  0.420  0.952  1.0
  O  O37  1  0.717  0.580  0.548  1.0
  O  O38  1  0.783  0.920  0.048  1.0
  O  O39  1  0.283  0.080  0.452  1.0
  O  O40  1  0.783  0.580  0.048  1.0
  O  O41  1  0.283  0.420  0.452  1.0
  O  O42  1  0.217  0.080  0.952  1.0
  O  O43  1  0.717  0.920  0.548  1.0
[/CIF]
.