The material structure described by Ca2NdTaO6 crystallizes in the monoclinic Pc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Ta(1) atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Ta(1) atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Nd(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Nd(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Nd(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Nd(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Ca2NdTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.936
_cell_length_c   8.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.216
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.741
_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
  Ca  Ca0  1  0.999  0.997  0.500  1.0
  Ca  Ca1  1  0.499  0.503  1.000  1.0
  Ca  Ca2  1  0.514  0.945  0.245  1.0
  Ca  Ca3  1  0.014  0.555  0.745  1.0
  Nd  Nd4  1  0.485  0.057  0.756  1.0
  Nd  Nd5  1  0.985  0.443  0.256  1.0
  Ta  Ta6  1  0.500  0.501  0.501  1.0
  Ta  Ta7  1  1.000  0.999  0.001  1.0
  O  O8  1  0.380  0.557  0.271  1.0
  O  O9  1  0.880  0.943  0.771  1.0
  O  O10  1  0.616  0.442  0.729  1.0
  O  O11  1  0.116  0.058  0.229  1.0
  O  O12  1  0.832  0.714  0.072  1.0
  O  O13  1  0.332  0.786  0.572  1.0
  O  O14  1  0.172  0.281  0.929  1.0
  O  O15  1  0.672  0.219  0.429  1.0
  O  O16  1  0.792  0.675  0.446  1.0
  O  O17  1  0.292  0.825  0.946  1.0
  O  O18  1  0.210  0.322  0.552  1.0
  O  O19  1  0.710  0.178  0.052  1.0
[/CIF]
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The material structure described by Ca2NdTaO6 crystallizes in the monoclinic Pc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CaO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), two equivalent O(4), and two equivalent O(6) atoms. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Ta(1) atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Nd(1), and one Ta(1) atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Nd(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Nd(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Nd(1), and one Ta(1) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ca(1), one Ca(2), two equivalent Nd(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Ca2NdTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.659
_cell_length_b   5.936
_cell_length_c   8.208
_cell_angle_alpha   90.000
_cell_angle_beta   90.216
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   275.741
_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
  Ca  Ca0  1  0.999  0.997  0.500  1.0
  Ca  Ca1  1  0.499  0.503  1.000  1.0
  Ca  Ca2  1  0.514  0.945  0.245  1.0
  Ca  Ca3  1  0.014  0.555  0.745  1.0
  Nd  Nd4  1  0.485  0.057  0.756  1.0
  Nd  Nd5  1  0.985  0.443  0.256  1.0
  Ta  Ta6  1  0.500  0.501  0.501  1.0
  Ta  Ta7  1  1.000  0.999  0.001  1.0
  O  O8  1  0.380  0.557  0.271  1.0
  O  O9  1  0.880  0.943  0.771  1.0
  O  O10  1  0.616  0.442  0.729  1.0
  O  O11  1  0.116  0.058  0.229  1.0
  O  O12  1  0.832  0.714  0.072  1.0
  O  O13  1  0.332  0.786  0.572  1.0
  O  O14  1  0.172  0.281  0.929  1.0
  O  O15  1  0.672  0.219  0.429  1.0
  O  O16  1  0.792  0.675  0.446  1.0
  O  O17  1  0.292  0.825  0.946  1.0
  O  O18  1  0.210  0.322  0.552  1.0
  O  O19  1  0.710  0.178  0.052  1.0
[/CIF]
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