The structure described by CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. In the second Ta site, Ta(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Ta(2) atom to form distorted corner-sharing OCa2Ta2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.566
_cell_length_c   9.642
_cell_angle_alpha   55.069
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.142
_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
  Ca  Ca0  1  0.459  0.767  0.746  1.0
  Ca  Ca1  1  0.959  0.233  0.754  1.0
  Ca  Ca2  1  0.541  0.233  0.254  1.0
  Ca  Ca3  1  0.041  0.767  0.246  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.000  0.000  0.500  1.0
  Ta  Ta7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.211  0.833  0.957  1.0
  N  N9  1  0.711  0.167  0.543  1.0
  N  N10  1  0.789  0.167  0.043  1.0
  N  N11  1  0.289  0.833  0.457  1.0
  O  O12  1  0.022  0.662  0.750  1.0
  O  O13  1  0.522  0.338  0.750  1.0
  O  O14  1  0.978  0.338  0.250  1.0
  O  O15  1  0.478  0.662  0.250  1.0
  O  O16  1  0.790  0.757  0.451  1.0
  O  O17  1  0.290  0.243  0.049  1.0
  O  O18  1  0.210  0.243  0.549  1.0
  O  O19  1  0.710  0.757  0.951  1.0
[/CIF]
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The structure described by CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to three equivalent N(1), two equivalent O(1), and three equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. In the second Ta site, Ta(2) is bonded to two equivalent N(1), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. N(1) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ta(1), and one Ta(2) atom to form distorted corner-sharing OCa2Ta2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ta(1), and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.686
_cell_length_b   5.566
_cell_length_c   9.642
_cell_angle_alpha   55.069
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   250.142
_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
  Ca  Ca0  1  0.459  0.767  0.746  1.0
  Ca  Ca1  1  0.959  0.233  0.754  1.0
  Ca  Ca2  1  0.541  0.233  0.254  1.0
  Ca  Ca3  1  0.041  0.767  0.246  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.500  0.500  0.500  1.0
  Ta  Ta6  1  0.000  0.000  0.500  1.0
  Ta  Ta7  1  0.500  0.000  0.000  1.0
  N  N8  1  0.211  0.833  0.957  1.0
  N  N9  1  0.711  0.167  0.543  1.0
  N  N10  1  0.789  0.167  0.043  1.0
  N  N11  1  0.289  0.833  0.457  1.0
  O  O12  1  0.022  0.662  0.750  1.0
  O  O13  1  0.522  0.338  0.750  1.0
  O  O14  1  0.978  0.338  0.250  1.0
  O  O15  1  0.478  0.662  0.250  1.0
  O  O16  1  0.790  0.757  0.451  1.0
  O  O17  1  0.290  0.243  0.049  1.0
  O  O18  1  0.210  0.243  0.549  1.0
  O  O19  1  0.710  0.757  0.951  1.0
[/CIF]
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