The material described by Nd2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), three equivalent O(4), and three equivalent Cl(1) atoms. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ta(1) atoms to form distorted ONd2Ta2 trigonal pyramids that share corners with five equivalent O(4)Nd3Ta tetrahedra, corners with two equivalent O(2)Nd2Ta2 trigonal pyramids,  an edgeedge with one O(2)Nd2Ta2 trigonal pyramid, and  a faceface with one O(4)Nd3Ta tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Nd(1) and one Ta(1) atom to form distorted ONd3Ta tetrahedra that share corners with two equivalent O(4)Nd3Ta tetrahedra, corners with five equivalent O(2)Nd2Ta2 trigonal pyramids, edges with two equivalent O(4)Nd3Ta tetrahedra, and  a faceface with one O(2)Nd2Ta2 trigonal pyramid. Cl(1) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ta2Cl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.028
_cell_length_b   8.028
_cell_length_c   6.953
_cell_angle_alpha   66.965
_cell_angle_beta   66.965
_cell_angle_gamma   28.520
_symmetry_Int_Tables_number   1
_cell_volume   195.742
_cell_formula_units_Z   1
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  0.307  0.307  0.164  1.0
  Nd  Nd1  1  0.693  0.693  0.836  1.0
  Ta  Ta2  1  0.965  0.965  0.799  1.0
  Ta  Ta3  1  0.035  0.035  0.201  1.0
  Cl  Cl4  1  0.679  0.679  0.434  1.0
  Cl  Cl5  1  0.321  0.321  0.566  1.0
  O  O6  1  0.454  0.454  0.837  1.0
  O  O7  1  0.546  0.546  0.163  1.0
  O  O8  1  0.919  0.919  0.153  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.825  0.825  0.931  1.0
  O  O11  1  0.081  0.081  0.847  1.0
  O  O12  1  0.175  0.175  0.069  1.0
[/CIF]
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The material described by Nd2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(2), three equivalent O(4), and three equivalent Cl(1) atoms. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ta(1) atoms to form distorted ONd2Ta2 trigonal pyramids that share corners with five equivalent O(4)Nd3Ta tetrahedra, corners with two equivalent O(2)Nd2Ta2 trigonal pyramids,  an edgeedge with one O(2)Nd2Ta2 trigonal pyramid, and  a faceface with one O(4)Nd3Ta tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Nd(1) and one Ta(1) atom to form distorted ONd3Ta tetrahedra that share corners with two equivalent O(4)Nd3Ta tetrahedra, corners with five equivalent O(2)Nd2Ta2 trigonal pyramids, edges with two equivalent O(4)Nd3Ta tetrahedra, and  a faceface with one O(2)Nd2Ta2 trigonal pyramid. Cl(1) is bonded in a trigonal non-coplanar geometry to three equivalent Nd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2Ta2Cl2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.028
_cell_length_b   8.028
_cell_length_c   6.953
_cell_angle_alpha   66.965
_cell_angle_beta   66.965
_cell_angle_gamma   28.520
_symmetry_Int_Tables_number   1
_cell_volume   195.742
_cell_formula_units_Z   1
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  0.307  0.307  0.164  1.0
  Nd  Nd1  1  0.693  0.693  0.836  1.0
  Ta  Ta2  1  0.965  0.965  0.799  1.0
  Ta  Ta3  1  0.035  0.035  0.201  1.0
  Cl  Cl4  1  0.679  0.679  0.434  1.0
  Cl  Cl5  1  0.321  0.321  0.566  1.0
  O  O6  1  0.454  0.454  0.837  1.0
  O  O7  1  0.546  0.546  0.163  1.0
  O  O8  1  0.919  0.919  0.153  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.825  0.825  0.931  1.0
  O  O11  1  0.081  0.081  0.847  1.0
  O  O12  1  0.175  0.175  0.069  1.0
[/CIF]
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