The material structure described by NdTa3O9 crystallizes in the monoclinic P2_1/m space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(5), and four equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Ta(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Ta2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ta(1), and one Ta(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. is represented by the CIF card [CIF]
data_NdTa3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.550
_cell_length_b   5.406
_cell_length_c   8.223
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.305
_cell_formula_units_Z   2
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  0.033  0.566  1.0
  Nd  Nd1  1  0.250  0.967  0.434  1.0
  Ta  Ta2  1  0.493  0.526  0.699  1.0
  Ta  Ta3  1  0.993  0.474  0.301  1.0
  Ta  Ta4  1  0.500  0.000  0.000  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ta  Ta6  1  0.007  0.526  0.699  1.0
  Ta  Ta7  1  0.507  0.474  0.301  1.0
  O  O8  1  0.750  0.441  0.688  1.0
  O  O9  1  0.250  0.559  0.312  1.0
  O  O10  1  0.750  0.088  0.016  1.0
  O  O11  1  0.250  0.912  0.984  1.0
  O  O12  1  0.250  0.649  0.660  1.0
  O  O13  1  0.750  0.351  0.340  1.0
  O  O14  1  0.038  0.266  0.533  1.0
  O  O15  1  0.538  0.734  0.467  1.0
  O  O16  1  0.556  0.847  0.787  1.0
  O  O17  1  0.056  0.153  0.213  1.0
  O  O18  1  0.444  0.153  0.213  1.0
  O  O19  1  0.944  0.847  0.787  1.0
  O  O20  1  0.050  0.318  0.879  1.0
  O  O21  1  0.550  0.682  0.121  1.0
  O  O22  1  0.950  0.682  0.121  1.0
  O  O23  1  0.450  0.318  0.879  1.0
  O  O24  1  0.462  0.266  0.533  1.0
  O  O25  1  0.962  0.734  0.467  1.0
[/CIF]
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The material structure described by NdTa3O9 crystallizes in the monoclinic P2_1/m space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), two equivalent O(5), and four equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 27-48°. In the second Ta site, Ta(2) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Ta(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Ta2 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ta(1), and one Ta(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(2) atom. is represented by the CIF card [CIF]
data_NdTa3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.550
_cell_length_b   5.406
_cell_length_c   8.223
_cell_angle_alpha   87.595
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.305
_cell_formula_units_Z   2
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  0.033  0.566  1.0
  Nd  Nd1  1  0.250  0.967  0.434  1.0
  Ta  Ta2  1  0.493  0.526  0.699  1.0
  Ta  Ta3  1  0.993  0.474  0.301  1.0
  Ta  Ta4  1  0.500  0.000  0.000  1.0
  Ta  Ta5  1  0.000  0.000  0.000  1.0
  Ta  Ta6  1  0.007  0.526  0.699  1.0
  Ta  Ta7  1  0.507  0.474  0.301  1.0
  O  O8  1  0.750  0.441  0.688  1.0
  O  O9  1  0.250  0.559  0.312  1.0
  O  O10  1  0.750  0.088  0.016  1.0
  O  O11  1  0.250  0.912  0.984  1.0
  O  O12  1  0.250  0.649  0.660  1.0
  O  O13  1  0.750  0.351  0.340  1.0
  O  O14  1  0.038  0.266  0.533  1.0
  O  O15  1  0.538  0.734  0.467  1.0
  O  O16  1  0.556  0.847  0.787  1.0
  O  O17  1  0.056  0.153  0.213  1.0
  O  O18  1  0.444  0.153  0.213  1.0
  O  O19  1  0.944  0.847  0.787  1.0
  O  O20  1  0.050  0.318  0.879  1.0
  O  O21  1  0.550  0.682  0.121  1.0
  O  O22  1  0.950  0.682  0.121  1.0
  O  O23  1  0.450  0.318  0.879  1.0
  O  O24  1  0.462  0.266  0.533  1.0
  O  O25  1  0.962  0.734  0.467  1.0
[/CIF]
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