The structure described by CaTcO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Tc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Tc(1) atoms to form distorted corner-sharing OCa2Tc2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Tc(1) atoms. is represented by the CIF file [CIF]
data_CaTcO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.420
_cell_length_b   5.594
_cell_length_c   7.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.847
_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  0.014  0.444  0.250  1.0
  Ca  Ca1  1  0.486  0.944  0.250  1.0
  Ca  Ca2  1  0.986  0.556  0.750  1.0
  Ca  Ca3  1  0.514  0.056  0.750  1.0
  Tc  Tc4  1  0.500  0.500  0.000  1.0
  Tc  Tc5  1  0.000  0.000  0.500  1.0
  Tc  Tc6  1  0.500  0.500  0.500  1.0
  Tc  Tc7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.903  0.032  0.250  1.0
  O  O9  1  0.597  0.532  0.250  1.0
  O  O10  1  0.097  0.968  0.750  1.0
  O  O11  1  0.403  0.468  0.750  1.0
  O  O12  1  0.199  0.702  0.050  1.0
  O  O13  1  0.301  0.202  0.450  1.0
  O  O14  1  0.801  0.298  0.550  1.0
  O  O15  1  0.699  0.798  0.950  1.0
  O  O16  1  0.801  0.298  0.950  1.0
  O  O17  1  0.699  0.798  0.550  1.0
  O  O18  1  0.199  0.702  0.450  1.0
  O  O19  1  0.301  0.202  0.050  1.0
[/CIF]
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The structure described by CaTcO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Tc(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent Tc(1) atoms to form distorted corner-sharing OCa2Tc2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Tc(1) atoms. is represented by the CIF file [CIF]
data_CaTcO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.420
_cell_length_b   5.594
_cell_length_c   7.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.847
_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  0.014  0.444  0.250  1.0
  Ca  Ca1  1  0.486  0.944  0.250  1.0
  Ca  Ca2  1  0.986  0.556  0.750  1.0
  Ca  Ca3  1  0.514  0.056  0.750  1.0
  Tc  Tc4  1  0.500  0.500  0.000  1.0
  Tc  Tc5  1  0.000  0.000  0.500  1.0
  Tc  Tc6  1  0.500  0.500  0.500  1.0
  Tc  Tc7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.903  0.032  0.250  1.0
  O  O9  1  0.597  0.532  0.250  1.0
  O  O10  1  0.097  0.968  0.750  1.0
  O  O11  1  0.403  0.468  0.750  1.0
  O  O12  1  0.199  0.702  0.050  1.0
  O  O13  1  0.301  0.202  0.450  1.0
  O  O14  1  0.801  0.298  0.550  1.0
  O  O15  1  0.699  0.798  0.950  1.0
  O  O16  1  0.801  0.298  0.950  1.0
  O  O17  1  0.699  0.798  0.550  1.0
  O  O18  1  0.199  0.702  0.450  1.0
  O  O19  1  0.301  0.202  0.050  1.0
[/CIF]
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