The compound described by KYTa2O7 crystallizes in the orthorhombic Imma space group. K(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form KO8 hexagonal bipyramids that share edges with two equivalent K(1)O8 hexagonal bipyramids, edges with four equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with four equivalent K(1)O8 hexagonal bipyramids, edges with two equivalent Ta(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, edges with two equivalent K(1)O8 hexagonal bipyramids, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-42°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with two equivalent Y(1)O8 hexagonal bipyramids, and edges with four equivalent K(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 36-41°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form corner-sharing OK2Y2 tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Y(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ta(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Y(1), one Ta(1), and one Ta(2) atom. is represented by the CIF card [CIF]
data_KYTa2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.548
_cell_length_b   7.548
_cell_length_c   7.548
_cell_angle_alpha   121.027
_cell_angle_beta   120.000
_cell_angle_gamma   89.115
_symmetry_Int_Tables_number   1
_cell_volume   301.675
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.500  0.000  0.500  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.000  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.160  0.910  0.250  1.0
  O  O9  1  0.840  0.090  0.750  1.0
  O  O10  1  0.434  0.184  0.250  1.0
  O  O11  1  0.808  0.558  0.250  1.0
  O  O12  1  0.443  0.574  0.261  1.0
  O  O13  1  0.814  0.182  0.239  1.0
  O  O14  1  0.443  0.182  0.869  1.0
  O  O15  1  0.814  0.574  0.631  1.0
  O  O16  1  0.566  0.816  0.750  1.0
  O  O17  1  0.192  0.442  0.750  1.0
  O  O18  1  0.557  0.426  0.739  1.0
  O  O19  1  0.186  0.818  0.761  1.0
  O  O20  1  0.557  0.818  0.131  1.0
  O  O21  1  0.186  0.426  0.369  1.0
[/CIF]
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The compound described by KYTa2O7 crystallizes in the orthorhombic Imma space group. K(1) is bonded to two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms to form KO8 hexagonal bipyramids that share edges with two equivalent K(1)O8 hexagonal bipyramids, edges with four equivalent Y(1)O8 hexagonal bipyramids, edges with two equivalent Ta(1)O6 octahedra, and edges with four equivalent Ta(2)O6 octahedra. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent Y(1)O8 hexagonal bipyramids, edges with four equivalent K(1)O8 hexagonal bipyramids, edges with two equivalent Ta(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Ta(2)O6 octahedra, edges with two equivalent K(1)O8 hexagonal bipyramids, and edges with four equivalent Y(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 41-42°. In the second Ta site, Ta(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with two equivalent Y(1)O8 hexagonal bipyramids, and edges with four equivalent K(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 36-41°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1) and two equivalent Y(1) atoms to form corner-sharing OK2Y2 tetrahedra. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Y(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ta(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one K(1), one Y(1), one Ta(1), and one Ta(2) atom. is represented by the CIF card [CIF]
data_KYTa2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.548
_cell_length_b   7.548
_cell_length_c   7.548
_cell_angle_alpha   121.027
_cell_angle_beta   120.000
_cell_angle_gamma   89.115
_symmetry_Int_Tables_number   1
_cell_volume   301.675
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.000  0.500  0.000  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.500  0.000  0.500  1.0
  Ta  Ta4  1  0.500  0.500  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.000  1.0
  Ta  Ta6  1  0.500  0.500  0.000  1.0
  Ta  Ta7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.160  0.910  0.250  1.0
  O  O9  1  0.840  0.090  0.750  1.0
  O  O10  1  0.434  0.184  0.250  1.0
  O  O11  1  0.808  0.558  0.250  1.0
  O  O12  1  0.443  0.574  0.261  1.0
  O  O13  1  0.814  0.182  0.239  1.0
  O  O14  1  0.443  0.182  0.869  1.0
  O  O15  1  0.814  0.574  0.631  1.0
  O  O16  1  0.566  0.816  0.750  1.0
  O  O17  1  0.192  0.442  0.750  1.0
  O  O18  1  0.557  0.426  0.739  1.0
  O  O19  1  0.186  0.818  0.761  1.0
  O  O20  1  0.557  0.818  0.131  1.0
  O  O21  1  0.186  0.426  0.369  1.0
[/CIF]
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