The compound described by CaAlTaO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, 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(2)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second Ta site, Ta(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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 41°. Al(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Ta(1), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-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 trigonal planar geometry to one Ca(1), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Ta(2), and one Al(1) atom to form distorted corner-sharing OCa2TaAl tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ta(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_CaTaAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   7.337
_cell_length_c   8.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.934
_symmetry_Int_Tables_number   1
_cell_volume   399.046
_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  0.004  0.720  0.335  1.0
  Ca  Ca1  1  0.504  0.220  0.165  1.0
  Ca  Ca2  1  0.996  0.280  0.665  1.0
  Ca  Ca3  1  0.496  0.780  0.835  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.000  1.0
  Ta  Ta7  1  0.000  0.000  0.000  1.0
  Al  Al8  1  0.493  0.250  0.815  1.0
  Al  Al9  1  0.007  0.250  0.315  1.0
  Al  Al10  1  0.993  0.750  0.685  1.0
  Al  Al11  1  0.507  0.750  0.185  1.0
  O  O12  1  0.113  0.117  0.200  1.0
  O  O13  1  0.192  0.427  0.437  1.0
  O  O14  1  0.992  0.747  0.076  1.0
  O  O15  1  0.808  0.573  0.563  1.0
  O  O16  1  0.613  0.617  0.300  1.0
  O  O17  1  0.101  0.614  0.797  1.0
  O  O18  1  0.508  0.753  0.576  1.0
  O  O19  1  0.399  0.886  0.297  1.0
  O  O20  1  0.899  0.386  0.203  1.0
  O  O21  1  0.811  0.095  0.442  1.0
  O  O22  1  0.311  0.595  0.058  1.0
  O  O23  1  0.308  0.073  0.937  1.0
  O  O24  1  0.692  0.927  0.063  1.0
  O  O25  1  0.492  0.247  0.424  1.0
  O  O26  1  0.689  0.405  0.942  1.0
  O  O27  1  0.189  0.905  0.558  1.0
  O  O28  1  0.601  0.114  0.703  1.0
  O  O29  1  0.387  0.383  0.700  1.0
  O  O30  1  0.008  0.253  0.924  1.0
  O  O31  1  0.887  0.883  0.800  1.0
[/CIF]
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The compound described by CaAlTaO5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ta sites. In the first Ta site, 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(2)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the second Ta site, Ta(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) 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 41°. Al(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-53°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1), one Ta(1), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-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 trigonal planar geometry to one Ca(1), one Ta(1), and one Ta(2) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Ta(2), and one Al(1) atom to form distorted corner-sharing OCa2TaAl tetrahedra. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Ca(1), one Ta(2), and one Al(1) atom. is represented by the CIF card [CIF]
data_CaTaAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.653
_cell_length_b   7.337
_cell_length_c   8.944
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.934
_symmetry_Int_Tables_number   1
_cell_volume   399.046
_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  0.004  0.720  0.335  1.0
  Ca  Ca1  1  0.504  0.220  0.165  1.0
  Ca  Ca2  1  0.996  0.280  0.665  1.0
  Ca  Ca3  1  0.496  0.780  0.835  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Ta  Ta6  1  0.000  0.500  0.000  1.0
  Ta  Ta7  1  0.000  0.000  0.000  1.0
  Al  Al8  1  0.493  0.250  0.815  1.0
  Al  Al9  1  0.007  0.250  0.315  1.0
  Al  Al10  1  0.993  0.750  0.685  1.0
  Al  Al11  1  0.507  0.750  0.185  1.0
  O  O12  1  0.113  0.117  0.200  1.0
  O  O13  1  0.192  0.427  0.437  1.0
  O  O14  1  0.992  0.747  0.076  1.0
  O  O15  1  0.808  0.573  0.563  1.0
  O  O16  1  0.613  0.617  0.300  1.0
  O  O17  1  0.101  0.614  0.797  1.0
  O  O18  1  0.508  0.753  0.576  1.0
  O  O19  1  0.399  0.886  0.297  1.0
  O  O20  1  0.899  0.386  0.203  1.0
  O  O21  1  0.811  0.095  0.442  1.0
  O  O22  1  0.311  0.595  0.058  1.0
  O  O23  1  0.308  0.073  0.937  1.0
  O  O24  1  0.692  0.927  0.063  1.0
  O  O25  1  0.492  0.247  0.424  1.0
  O  O26  1  0.689  0.405  0.942  1.0
  O  O27  1  0.189  0.905  0.558  1.0
  O  O28  1  0.601  0.114  0.703  1.0
  O  O29  1  0.387  0.383  0.700  1.0
  O  O30  1  0.008  0.253  0.924  1.0
  O  O31  1  0.887  0.883  0.800  1.0
[/CIF]
.