The material described by Nd2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(2)O7 hexagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Nd(1)O7 hexagonal pyramids, edges with three equivalent Nd(2)O7 hexagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. In the second Nd site, Nd(2) is bonded to one O(2), one O(3), two equivalent O(5), and three equivalent O(4) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(1)O7 hexagonal pyramids,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with three equivalent Nd(1)O7 hexagonal pyramids, edges with four equivalent Nd(2)O7 hexagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with three equivalent Nd(1)O7 hexagonal pyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Nd(1)O7 hexagonal pyramids, and edges with two equivalent Nd(2)O7 hexagonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Nd(2), two equivalent Nd(1), and one Ti(1) atom to form ONd3Ti tetrahedra that share  a cornercorner with one O(3)Nd2Ti2 tetrahedra,  a cornercorner with one O(5)Nd3Ti tetrahedra, corners with two equivalent O(2)Nd3Ti tetrahedra, corners with five equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd2Ti2 tetrahedra, and edges with two equivalent O(5)Nd3Ti tetrahedra. In the third O site, O(3) is bonded to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(2)Nd3Ti tetrahedra,  a cornercorner with one O(5)Nd3Ti tetrahedra, corners with two equivalent O(3)Nd2Ti2 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, edges with two equivalent O(2)Nd3Ti tetrahedra, and edges with two equivalent O(5)Nd3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd2Ti2 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with five equivalent O(2)Nd3Ti tetrahedra, corners with five equivalent O(5)Nd3Ti tetrahedra,  an edgeedge with one O(3)Nd2Ti2 tetrahedra,  an edgeedge with one O(5)Nd3Ti tetrahedra, and edges with two equivalent O(4)Nd4 tetrahedra. In the fifth O site, O(5) is bonded to one Nd(1), two equivalent Nd(2), and one Ti(1) atom to form distorted ONd3Ti tetrahedra that share  a cornercorner with one O(3)Nd2Ti2 tetrahedra,  a cornercorner with one O(2)Nd3Ti tetrahedra, corners with two equivalent O(5)Nd3Ti tetrahedra, corners with five equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd2Ti2 tetrahedra, and edges with two equivalent O(2)Nd3Ti tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   10.760
_cell_length_c   11.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.145
_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
  Nd  Nd0  1  0.750  0.105  0.720  1.0
  Nd  Nd1  1  0.250  0.895  0.280  1.0
  Nd  Nd2  1  0.750  0.605  0.780  1.0
  Nd  Nd3  1  0.250  0.395  0.220  1.0
  Nd  Nd4  1  0.250  0.362  0.556  1.0
  Nd  Nd5  1  0.750  0.638  0.444  1.0
  Nd  Nd6  1  0.250  0.862  0.944  1.0
  Nd  Nd7  1  0.750  0.138  0.056  1.0
  Ti  Ti8  1  0.250  0.317  0.876  1.0
  Ti  Ti9  1  0.750  0.683  0.124  1.0
  Ti  Ti10  1  0.250  0.817  0.624  1.0
  Ti  Ti11  1  0.750  0.183  0.376  1.0
  O  O12  1  0.250  0.478  0.841  1.0
  O  O13  1  0.750  0.522  0.159  1.0
  O  O14  1  0.250  0.978  0.659  1.0
  O  O15  1  0.750  0.022  0.341  1.0
  O  O16  1  0.250  0.233  0.729  1.0
  O  O17  1  0.750  0.767  0.271  1.0
  O  O18  1  0.250  0.733  0.771  1.0
  O  O19  1  0.750  0.267  0.229  1.0
  O  O20  1  0.750  0.263  0.879  1.0
  O  O21  1  0.250  0.737  0.121  1.0
  O  O22  1  0.750  0.763  0.621  1.0
  O  O23  1  0.250  0.237  0.379  1.0
  O  O24  1  0.250  0.009  0.104  1.0
  O  O25  1  0.750  0.991  0.896  1.0
  O  O26  1  0.250  0.509  0.396  1.0
  O  O27  1  0.750  0.491  0.604  1.0
  O  O28  1  0.250  0.277  0.036  1.0
  O  O29  1  0.750  0.723  0.964  1.0
  O  O30  1  0.250  0.777  0.464  1.0
  O  O31  1  0.750  0.223  0.536  1.0
[/CIF]
.
The material described by Nd2TiO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(2)O7 hexagonal pyramids, corners with three equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Nd(1)O7 hexagonal pyramids, edges with three equivalent Nd(2)O7 hexagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. In the second Nd site, Nd(2) is bonded to one O(2), one O(3), two equivalent O(5), and three equivalent O(4) atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent Nd(1)O7 hexagonal pyramids,  a cornercorner with one Ti(1)O5 trigonal bipyramid, edges with three equivalent Nd(1)O7 hexagonal pyramids, edges with four equivalent Nd(2)O7 hexagonal pyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. Ti(1) is bonded to one O(1), one O(2), one O(5), and two equivalent O(3) atoms to form distorted TiO5 trigonal bipyramids that share  a cornercorner with one Nd(2)O7 hexagonal pyramid, corners with three equivalent Nd(1)O7 hexagonal pyramids, corners with two equivalent Ti(1)O5 trigonal bipyramids, edges with two equivalent Nd(1)O7 hexagonal pyramids, and edges with two equivalent Nd(2)O7 hexagonal pyramids. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) is bonded to one Nd(2), two equivalent Nd(1), and one Ti(1) atom to form ONd3Ti tetrahedra that share  a cornercorner with one O(3)Nd2Ti2 tetrahedra,  a cornercorner with one O(5)Nd3Ti tetrahedra, corners with two equivalent O(2)Nd3Ti tetrahedra, corners with five equivalent O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd2Ti2 tetrahedra, and edges with two equivalent O(5)Nd3Ti tetrahedra. In the third O site, O(3) is bonded to one Nd(1), one Nd(2), and two equivalent Ti(1) atoms to form distorted ONd2Ti2 tetrahedra that share  a cornercorner with one O(2)Nd3Ti tetrahedra,  a cornercorner with one O(5)Nd3Ti tetrahedra, corners with two equivalent O(3)Nd2Ti2 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, edges with two equivalent O(2)Nd3Ti tetrahedra, and edges with two equivalent O(5)Nd3Ti tetrahedra. In the fourth O site, O(4) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with two equivalent O(3)Nd2Ti2 tetrahedra, corners with two equivalent O(4)Nd4 tetrahedra, corners with five equivalent O(2)Nd3Ti tetrahedra, corners with five equivalent O(5)Nd3Ti tetrahedra,  an edgeedge with one O(3)Nd2Ti2 tetrahedra,  an edgeedge with one O(5)Nd3Ti tetrahedra, and edges with two equivalent O(4)Nd4 tetrahedra. In the fifth O site, O(5) is bonded to one Nd(1), two equivalent Nd(2), and one Ti(1) atom to form distorted ONd3Ti tetrahedra that share  a cornercorner with one O(3)Nd2Ti2 tetrahedra,  a cornercorner with one O(2)Nd3Ti tetrahedra, corners with two equivalent O(5)Nd3Ti tetrahedra, corners with five equivalent O(4)Nd4 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, edges with two equivalent O(3)Nd2Ti2 tetrahedra, and edges with two equivalent O(2)Nd3Ti tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2TiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   10.760
_cell_length_c   11.485
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   474.145
_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
  Nd  Nd0  1  0.750  0.105  0.720  1.0
  Nd  Nd1  1  0.250  0.895  0.280  1.0
  Nd  Nd2  1  0.750  0.605  0.780  1.0
  Nd  Nd3  1  0.250  0.395  0.220  1.0
  Nd  Nd4  1  0.250  0.362  0.556  1.0
  Nd  Nd5  1  0.750  0.638  0.444  1.0
  Nd  Nd6  1  0.250  0.862  0.944  1.0
  Nd  Nd7  1  0.750  0.138  0.056  1.0
  Ti  Ti8  1  0.250  0.317  0.876  1.0
  Ti  Ti9  1  0.750  0.683  0.124  1.0
  Ti  Ti10  1  0.250  0.817  0.624  1.0
  Ti  Ti11  1  0.750  0.183  0.376  1.0
  O  O12  1  0.250  0.478  0.841  1.0
  O  O13  1  0.750  0.522  0.159  1.0
  O  O14  1  0.250  0.978  0.659  1.0
  O  O15  1  0.750  0.022  0.341  1.0
  O  O16  1  0.250  0.233  0.729  1.0
  O  O17  1  0.750  0.767  0.271  1.0
  O  O18  1  0.250  0.733  0.771  1.0
  O  O19  1  0.750  0.267  0.229  1.0
  O  O20  1  0.750  0.263  0.879  1.0
  O  O21  1  0.250  0.737  0.121  1.0
  O  O22  1  0.750  0.763  0.621  1.0
  O  O23  1  0.250  0.237  0.379  1.0
  O  O24  1  0.250  0.009  0.104  1.0
  O  O25  1  0.750  0.991  0.896  1.0
  O  O26  1  0.250  0.509  0.396  1.0
  O  O27  1  0.750  0.491  0.604  1.0
  O  O28  1  0.250  0.277  0.036  1.0
  O  O29  1  0.750  0.723  0.964  1.0
  O  O30  1  0.250  0.777  0.464  1.0
  O  O31  1  0.750  0.223  0.536  1.0
[/CIF]
.