The material structure described by NdCrTiO5 crystallizes in the orthorhombic Pbam space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Cr(1)O5 square pyramids and edges with two equivalent Ti(1)O6 octahedra. Cr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO5 square pyramids that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Cr(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Ti(1), and one Cr(1) atom to form distorted ONd2TiCr trigonal pyramids that share corners with two equivalent O(2)Nd2Ti2 trigonal pyramids, corners with six equivalent O(1)Nd2TiCr trigonal pyramids,  an edgeedge with one O(1)Nd2TiCr trigonal pyramid, and edges with two equivalent O(2)Nd2Ti2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted ONd2Ti2 trigonal pyramids that share corners with two equivalent O(2)Nd2Ti2 trigonal pyramids, corners with four equivalent O(1)Nd2TiCr trigonal pyramids,  an edgeedge with one O(2)Nd2Ti2 trigonal pyramid, and edges with four equivalent O(1)Nd2TiCr trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_NdTiCrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   7.464
_cell_length_c   8.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.573
_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  0.000  0.634  0.329  1.0
  Nd  Nd1  1  0.000  0.366  0.671  1.0
  Nd  Nd2  1  0.000  0.134  0.171  1.0
  Nd  Nd3  1  0.000  0.866  0.829  1.0
  Ti  Ti4  1  0.252  0.500  0.000  1.0
  Ti  Ti5  1  0.748  0.000  0.500  1.0
  Ti  Ti6  1  0.748  0.500  0.000  1.0
  Ti  Ti7  1  0.252  0.000  0.500  1.0
  Cr  Cr8  1  0.500  0.600  0.645  1.0
  Cr  Cr9  1  0.500  0.400  0.355  1.0
  Cr  Cr10  1  0.500  0.100  0.855  1.0
  Cr  Cr11  1  0.500  0.900  0.145  1.0
  O  O12  1  0.248  0.606  0.796  1.0
  O  O13  1  0.248  0.394  0.204  1.0
  O  O14  1  0.752  0.106  0.704  1.0
  O  O15  1  0.752  0.894  0.296  1.0
  O  O16  1  0.752  0.394  0.204  1.0
  O  O17  1  0.752  0.606  0.796  1.0
  O  O18  1  0.248  0.894  0.296  1.0
  O  O19  1  0.248  0.106  0.704  1.0
  O  O20  1  0.000  0.661  0.054  1.0
  O  O21  1  0.000  0.339  0.946  1.0
  O  O22  1  0.000  0.161  0.446  1.0
  O  O23  1  0.000  0.839  0.554  1.0
  O  O24  1  0.500  0.657  0.071  1.0
  O  O25  1  0.500  0.343  0.929  1.0
  O  O26  1  0.500  0.157  0.429  1.0
  O  O27  1  0.500  0.843  0.571  1.0
  O  O28  1  0.275  0.500  0.500  1.0
  O  O29  1  0.725  0.000  0.000  1.0
  O  O30  1  0.725  0.500  0.500  1.0
  O  O31  1  0.275  0.000  0.000  1.0
[/CIF]
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The material structure described by NdCrTiO5 crystallizes in the orthorhombic Pbam space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with four equivalent Cr(1)O5 square pyramids and edges with two equivalent Ti(1)O6 octahedra. Cr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(4) atoms to form CrO5 square pyramids that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Cr(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 49-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1), one Ti(1), and one Cr(1) atom to form distorted ONd2TiCr trigonal pyramids that share corners with two equivalent O(2)Nd2Ti2 trigonal pyramids, corners with six equivalent O(1)Nd2TiCr trigonal pyramids,  an edgeedge with one O(1)Nd2TiCr trigonal pyramid, and edges with two equivalent O(2)Nd2Ti2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form distorted ONd2Ti2 trigonal pyramids that share corners with two equivalent O(2)Nd2Ti2 trigonal pyramids, corners with four equivalent O(1)Nd2TiCr trigonal pyramids,  an edgeedge with one O(2)Nd2Ti2 trigonal pyramid, and edges with four equivalent O(1)Nd2TiCr trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_NdTiCrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   7.464
_cell_length_c   8.855
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   392.573
_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  0.000  0.634  0.329  1.0
  Nd  Nd1  1  0.000  0.366  0.671  1.0
  Nd  Nd2  1  0.000  0.134  0.171  1.0
  Nd  Nd3  1  0.000  0.866  0.829  1.0
  Ti  Ti4  1  0.252  0.500  0.000  1.0
  Ti  Ti5  1  0.748  0.000  0.500  1.0
  Ti  Ti6  1  0.748  0.500  0.000  1.0
  Ti  Ti7  1  0.252  0.000  0.500  1.0
  Cr  Cr8  1  0.500  0.600  0.645  1.0
  Cr  Cr9  1  0.500  0.400  0.355  1.0
  Cr  Cr10  1  0.500  0.100  0.855  1.0
  Cr  Cr11  1  0.500  0.900  0.145  1.0
  O  O12  1  0.248  0.606  0.796  1.0
  O  O13  1  0.248  0.394  0.204  1.0
  O  O14  1  0.752  0.106  0.704  1.0
  O  O15  1  0.752  0.894  0.296  1.0
  O  O16  1  0.752  0.394  0.204  1.0
  O  O17  1  0.752  0.606  0.796  1.0
  O  O18  1  0.248  0.894  0.296  1.0
  O  O19  1  0.248  0.106  0.704  1.0
  O  O20  1  0.000  0.661  0.054  1.0
  O  O21  1  0.000  0.339  0.946  1.0
  O  O22  1  0.000  0.161  0.446  1.0
  O  O23  1  0.000  0.839  0.554  1.0
  O  O24  1  0.500  0.657  0.071  1.0
  O  O25  1  0.500  0.343  0.929  1.0
  O  O26  1  0.500  0.157  0.429  1.0
  O  O27  1  0.500  0.843  0.571  1.0
  O  O28  1  0.275  0.500  0.500  1.0
  O  O29  1  0.725  0.000  0.000  1.0
  O  O30  1  0.725  0.500  0.500  1.0
  O  O31  1  0.275  0.000  0.000  1.0
[/CIF]
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