The material structure described by CaTa4O11 crystallizes in the hexagonal P6_322 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in an octahedral geometry to six equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Ta(2) atoms to form distorted corner-sharing OCaTa3 tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ta(1), and one Ta(2) atom. is represented by the CIF card [CIF]
data_CaTa4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.230
_cell_length_c   12.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.597
_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  0.667  0.333  0.750  1.0
  Ta  Ta3  1  0.333  0.667  0.250  1.0
  Ta  Ta4  1  0.642  0.000  0.500  1.0
  Ta  Ta5  1  0.642  0.642  1.000  1.0
  Ta  Ta6  1  1.000  0.358  1.000  1.0
  Ta  Ta7  1  1.000  0.642  0.500  1.0
  Ta  Ta8  1  0.358  0.358  0.500  1.0
  Ta  Ta9  1  0.358  0.000  1.000  1.0
  O  O10  1  0.333  0.667  0.534  1.0
  O  O11  1  0.667  0.333  0.034  1.0
  O  O12  1  0.667  0.333  0.466  1.0
  O  O13  1  0.333  0.667  0.966  1.0
  O  O14  1  0.246  0.000  0.500  1.0
  O  O15  1  0.246  0.246  1.000  1.0
  O  O16  1  0.000  0.754  1.000  1.0
  O  O17  1  1.000  0.246  0.500  1.0
  O  O18  1  0.754  0.754  0.500  1.0
  O  O19  1  0.754  0.000  1.000  1.0
  O  O20  1  0.379  0.945  0.156  1.0
  O  O21  1  0.434  0.379  0.656  1.0
  O  O22  1  0.945  0.566  0.656  1.0
  O  O23  1  0.055  0.434  0.156  1.0
  O  O24  1  0.566  0.621  0.156  1.0
  O  O25  1  0.434  0.055  0.844  1.0
  O  O26  1  0.621  0.566  0.844  1.0
  O  O27  1  0.621  0.055  0.656  1.0
  O  O28  1  0.945  0.379  0.844  1.0
  O  O29  1  0.055  0.621  0.344  1.0
  O  O30  1  0.566  0.945  0.344  1.0
  O  O31  1  0.379  0.434  0.344  1.0
[/CIF]
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The material structure described by CaTa4O11 crystallizes in the hexagonal P6_322 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in an octahedral geometry to six equivalent O(3) atoms. In the second Ta site, Ta(2) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1) and three equivalent Ta(2) atoms to form distorted corner-sharing OCaTa3 tetrahedra. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to three equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ta(1), and one Ta(2) atom. is represented by the CIF card [CIF]
data_CaTa4O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.230
_cell_length_b   6.230
_cell_length_c   12.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   413.597
_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  0.667  0.333  0.750  1.0
  Ta  Ta3  1  0.333  0.667  0.250  1.0
  Ta  Ta4  1  0.642  0.000  0.500  1.0
  Ta  Ta5  1  0.642  0.642  1.000  1.0
  Ta  Ta6  1  1.000  0.358  1.000  1.0
  Ta  Ta7  1  1.000  0.642  0.500  1.0
  Ta  Ta8  1  0.358  0.358  0.500  1.0
  Ta  Ta9  1  0.358  0.000  1.000  1.0
  O  O10  1  0.333  0.667  0.534  1.0
  O  O11  1  0.667  0.333  0.034  1.0
  O  O12  1  0.667  0.333  0.466  1.0
  O  O13  1  0.333  0.667  0.966  1.0
  O  O14  1  0.246  0.000  0.500  1.0
  O  O15  1  0.246  0.246  1.000  1.0
  O  O16  1  0.000  0.754  1.000  1.0
  O  O17  1  1.000  0.246  0.500  1.0
  O  O18  1  0.754  0.754  0.500  1.0
  O  O19  1  0.754  0.000  1.000  1.0
  O  O20  1  0.379  0.945  0.156  1.0
  O  O21  1  0.434  0.379  0.656  1.0
  O  O22  1  0.945  0.566  0.656  1.0
  O  O23  1  0.055  0.434  0.156  1.0
  O  O24  1  0.566  0.621  0.156  1.0
  O  O25  1  0.434  0.055  0.844  1.0
  O  O26  1  0.621  0.566  0.844  1.0
  O  O27  1  0.621  0.055  0.656  1.0
  O  O28  1  0.945  0.379  0.844  1.0
  O  O29  1  0.055  0.621  0.344  1.0
  O  O30  1  0.566  0.945  0.344  1.0
  O  O31  1  0.379  0.434  0.344  1.0
[/CIF]
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