The material described by CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent N(1), one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. N(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ta(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. is represented by the CIF card [CIF]
data_CaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.715
_cell_length_c   7.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.338
_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  0.242  0.451  0.500  1.0
  Ca  Ca1  1  0.758  0.951  0.500  1.0
  Ca  Ca2  1  0.732  0.037  0.000  1.0
  Ca  Ca3  1  0.268  0.537  0.000  1.0
  Ta  Ta4  1  0.765  0.488  0.254  1.0
  Ta  Ta5  1  0.235  0.988  0.254  1.0
  Ta  Ta6  1  0.235  0.988  0.746  1.0
  Ta  Ta7  1  0.765  0.488  0.746  1.0
  N  N8  1  0.964  0.216  0.704  1.0
  N  N9  1  0.036  0.716  0.296  1.0
  N  N10  1  0.964  0.216  0.296  1.0
  N  N11  1  0.036  0.716  0.704  1.0
  O  O12  1  0.832  0.482  0.000  1.0
  O  O13  1  0.538  0.796  0.202  1.0
  O  O14  1  0.347  0.029  0.500  1.0
  O  O15  1  0.168  0.982  0.000  1.0
  O  O16  1  0.653  0.529  0.500  1.0
  O  O17  1  0.538  0.796  0.798  1.0
  O  O18  1  0.462  0.296  0.202  1.0
  O  O19  1  0.462  0.296  0.798  1.0
[/CIF]
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The material described by CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to four equivalent N(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent N(1), two equivalent O(1), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent N(1), one O(1), one O(3), and two equivalent O(2) atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedral tilt angles range from 21-38°. N(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ta(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Ta(1) atoms to form distorted corner-sharing OCa2Ta2 tetrahedra. is represented by the CIF card [CIF]
data_CaTaNO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.597
_cell_length_b   5.715
_cell_length_c   7.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   251.338
_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  0.242  0.451  0.500  1.0
  Ca  Ca1  1  0.758  0.951  0.500  1.0
  Ca  Ca2  1  0.732  0.037  0.000  1.0
  Ca  Ca3  1  0.268  0.537  0.000  1.0
  Ta  Ta4  1  0.765  0.488  0.254  1.0
  Ta  Ta5  1  0.235  0.988  0.254  1.0
  Ta  Ta6  1  0.235  0.988  0.746  1.0
  Ta  Ta7  1  0.765  0.488  0.746  1.0
  N  N8  1  0.964  0.216  0.704  1.0
  N  N9  1  0.036  0.716  0.296  1.0
  N  N10  1  0.964  0.216  0.296  1.0
  N  N11  1  0.036  0.716  0.704  1.0
  O  O12  1  0.832  0.482  0.000  1.0
  O  O13  1  0.538  0.796  0.202  1.0
  O  O14  1  0.347  0.029  0.500  1.0
  O  O15  1  0.168  0.982  0.000  1.0
  O  O16  1  0.653  0.529  0.500  1.0
  O  O17  1  0.538  0.796  0.798  1.0
  O  O18  1  0.462  0.296  0.202  1.0
  O  O19  1  0.462  0.296  0.798  1.0
[/CIF]
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