The compound described by CsSr2Ta3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Sr(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent Sr(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, and faces 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(4) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), and four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ta(2) atom. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Ta(2) atoms to form distorted OSr2Ta2 trigonal pyramids that share corners with four equivalent O(4)Sr4Ta2 octahedra, corners with four equivalent O(2)Sr2Ta2 trigonal pyramids, edges with four equivalent O(2)Sr2Ta2 trigonal pyramids, and faces with two equivalent O(4)Sr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third O site, O(3) is bonded in a linear geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Ta(2) atom to form distorted OSr4Ta2 octahedra that share corners with five equivalent O(4)Sr4Ta2 octahedra, corners with eight equivalent O(2)Sr2Ta2 trigonal pyramids, edges with four equivalent O(4)Sr4Ta2 octahedra, and faces with four equivalent O(2)Sr2Ta2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr2Ta3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   3.972
_cell_length_c   15.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.996
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.856  1.0
  Sr  Sr2  1  0.500  0.500  0.144  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.280  1.0
  Ta  Ta5  1  0.000  0.000  0.720  1.0
  O  O6  1  0.000  0.000  0.606  1.0
  O  O7  1  0.000  0.000  0.394  1.0
  O  O8  1  0.500  0.000  0.746  1.0
  O  O9  1  0.000  0.500  0.746  1.0
  O  O10  1  0.500  0.000  0.254  1.0
  O  O11  1  0.000  0.500  0.254  1.0
  O  O12  1  0.000  0.500  0.000  1.0
  O  O13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.000  0.000  0.126  1.0
  O  O15  1  0.000  0.000  0.874  1.0
[/CIF]
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The compound described by CsSr2Ta3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Sr(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent Sr(1)O12 cuboctahedra, faces with five equivalent Sr(1)O12 cuboctahedra, and faces 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(4) and four equivalent O(3) atoms to form TaO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), and four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Ta(2) atom. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Ta(2) atoms to form distorted OSr2Ta2 trigonal pyramids that share corners with four equivalent O(4)Sr4Ta2 octahedra, corners with four equivalent O(2)Sr2Ta2 trigonal pyramids, edges with four equivalent O(2)Sr2Ta2 trigonal pyramids, and faces with two equivalent O(4)Sr4Ta2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the third O site, O(3) is bonded in a linear geometry to four equivalent Sr(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Ta(2) atom to form distorted OSr4Ta2 octahedra that share corners with five equivalent O(4)Sr4Ta2 octahedra, corners with eight equivalent O(2)Sr2Ta2 trigonal pyramids, edges with four equivalent O(4)Sr4Ta2 octahedra, and faces with four equivalent O(2)Sr2Ta2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsSr2Ta3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.972
_cell_length_b   3.972
_cell_length_c   15.721
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   247.996
_cell_formula_units_Z   1
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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Sr  Sr1  1  0.500  0.500  0.856  1.0
  Sr  Sr2  1  0.500  0.500  0.144  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.280  1.0
  Ta  Ta5  1  0.000  0.000  0.720  1.0
  O  O6  1  0.000  0.000  0.606  1.0
  O  O7  1  0.000  0.000  0.394  1.0
  O  O8  1  0.500  0.000  0.746  1.0
  O  O9  1  0.000  0.500  0.746  1.0
  O  O10  1  0.500  0.000  0.254  1.0
  O  O11  1  0.000  0.500  0.254  1.0
  O  O12  1  0.000  0.500  0.000  1.0
  O  O13  1  0.500  0.000  0.000  1.0
  O  O14  1  0.000  0.000  0.126  1.0
  O  O15  1  0.000  0.000  0.874  1.0
[/CIF]
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