The structure described by CaAlTaO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Al(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ta(1), and one Al(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Ta(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTaAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.581
_cell_length_c   7.350
_cell_angle_alpha   104.305
_cell_angle_beta   104.305
_cell_angle_gamma   106.231
_symmetry_Int_Tables_number   1
_cell_volume   200.306
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.683  0.317  0.750  1.0
  Al  Al5  1  0.317  0.683  0.250  1.0
  O  O6  1  0.074  0.926  0.750  1.0
  O  O7  1  0.926  0.074  0.250  1.0
  O  O8  1  0.100  0.693  0.388  1.0
  O  O9  1  0.307  0.900  0.112  1.0
  O  O10  1  0.900  0.307  0.612  1.0
  O  O11  1  0.693  0.100  0.888  1.0
  O  O12  1  0.367  0.251  0.587  1.0
  O  O13  1  0.749  0.633  0.913  1.0
  O  O14  1  0.633  0.749  0.413  1.0
  O  O15  1  0.251  0.367  0.087  1.0
[/CIF]
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The structure described by CaAlTaO5 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(3), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. Al(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Ta(1), and one Al(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ca(1), one Ta(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTaAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.581
_cell_length_b   5.581
_cell_length_c   7.350
_cell_angle_alpha   104.305
_cell_angle_beta   104.305
_cell_angle_gamma   106.231
_symmetry_Int_Tables_number   1
_cell_volume   200.306
_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  0.333  0.667  0.750  1.0
  Ca  Ca1  1  0.667  0.333  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  Al  Al4  1  0.683  0.317  0.750  1.0
  Al  Al5  1  0.317  0.683  0.250  1.0
  O  O6  1  0.074  0.926  0.750  1.0
  O  O7  1  0.926  0.074  0.250  1.0
  O  O8  1  0.100  0.693  0.388  1.0
  O  O9  1  0.307  0.900  0.112  1.0
  O  O10  1  0.900  0.307  0.612  1.0
  O  O11  1  0.693  0.100  0.888  1.0
  O  O12  1  0.367  0.251  0.587  1.0
  O  O13  1  0.749  0.633  0.913  1.0
  O  O14  1  0.633  0.749  0.413  1.0
  O  O15  1  0.251  0.367  0.087  1.0
[/CIF]
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