The material described by KTaSi2O7 crystallizes in the tetragonal P4/mbm space group. K(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms. Ta(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are five inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(3) is bonded in a linear geometry to four equivalent K(1) and two equivalent Ta(1) atoms. In the third O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Si(1) atoms. In the fourth O site, O(5) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ta(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTaSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.891
_cell_length_b   8.891
_cell_length_c   8.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.360
_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
  K  K0  1  0.678  0.178  0.000  1.0
  K  K1  1  0.322  0.822  0.000  1.0
  K  K2  1  0.178  0.322  0.000  1.0
  K  K3  1  0.822  0.678  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.751  1.0
  Ta  Ta5  1  0.500  0.500  0.751  1.0
  Ta  Ta6  1  0.000  0.000  0.249  1.0
  Ta  Ta7  1  0.500  0.500  0.249  1.0
  Si  Si8  1  0.377  0.123  0.300  1.0
  Si  Si9  1  0.623  0.877  0.300  1.0
  Si  Si10  1  0.877  0.377  0.300  1.0
  Si  Si11  1  0.123  0.623  0.300  1.0
  Si  Si12  1  0.623  0.877  0.700  1.0
  Si  Si13  1  0.377  0.123  0.700  1.0
  Si  Si14  1  0.123  0.623  0.700  1.0
  Si  Si15  1  0.877  0.377  0.700  1.0
  O  O16  1  0.212  0.076  0.767  1.0
  O  O17  1  0.788  0.924  0.767  1.0
  O  O18  1  0.712  0.424  0.767  1.0
  O  O19  1  0.288  0.576  0.767  1.0
  O  O20  1  0.924  0.212  0.767  1.0
  O  O21  1  0.076  0.788  0.767  1.0
  O  O22  1  0.576  0.712  0.767  1.0
  O  O23  1  0.424  0.288  0.767  1.0
  O  O24  1  0.788  0.924  0.233  1.0
  O  O25  1  0.212  0.076  0.233  1.0
  O  O26  1  0.288  0.576  0.233  1.0
  O  O27  1  0.712  0.424  0.233  1.0
  O  O28  1  0.076  0.788  0.233  1.0
  O  O29  1  0.924  0.212  0.233  1.0
  O  O30  1  0.424  0.288  0.233  1.0
  O  O31  1  0.576  0.712  0.233  1.0
  O  O32  1  0.382  0.118  0.500  1.0
  O  O33  1  0.618  0.882  0.500  1.0
  O  O34  1  0.882  0.382  0.500  1.0
  O  O35  1  0.118  0.618  0.500  1.0
  O  O36  1  0.000  0.000  0.000  1.0
  O  O37  1  0.500  0.500  0.000  1.0
  O  O38  1  0.500  0.000  0.773  1.0
  O  O39  1  0.000  0.500  0.773  1.0
  O  O40  1  0.500  0.000  0.227  1.0
  O  O41  1  0.000  0.500  0.227  1.0
  O  O42  1  0.000  0.000  0.500  1.0
  O  O43  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material described by KTaSi2O7 crystallizes in the tetragonal P4/mbm space group. K(1) is bonded in a 12-coordinate geometry to two equivalent O(3), two equivalent O(4), and eight equivalent O(1) atoms. Ta(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. Si(1) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form SiO4 tetrahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are five inequivalent O sites. In the first O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms. In the second O site, O(3) is bonded in a linear geometry to four equivalent K(1) and two equivalent Ta(1) atoms. In the third O site, O(4) is bonded in a 2-coordinate geometry to two equivalent K(1) and two equivalent Si(1) atoms. In the fourth O site, O(5) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent K(1), one Ta(1), and one Si(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KTaSi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.891
_cell_length_b   8.891
_cell_length_c   8.000
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   632.360
_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
  K  K0  1  0.678  0.178  0.000  1.0
  K  K1  1  0.322  0.822  0.000  1.0
  K  K2  1  0.178  0.322  0.000  1.0
  K  K3  1  0.822  0.678  0.000  1.0
  Ta  Ta4  1  0.000  0.000  0.751  1.0
  Ta  Ta5  1  0.500  0.500  0.751  1.0
  Ta  Ta6  1  0.000  0.000  0.249  1.0
  Ta  Ta7  1  0.500  0.500  0.249  1.0
  Si  Si8  1  0.377  0.123  0.300  1.0
  Si  Si9  1  0.623  0.877  0.300  1.0
  Si  Si10  1  0.877  0.377  0.300  1.0
  Si  Si11  1  0.123  0.623  0.300  1.0
  Si  Si12  1  0.623  0.877  0.700  1.0
  Si  Si13  1  0.377  0.123  0.700  1.0
  Si  Si14  1  0.123  0.623  0.700  1.0
  Si  Si15  1  0.877  0.377  0.700  1.0
  O  O16  1  0.212  0.076  0.767  1.0
  O  O17  1  0.788  0.924  0.767  1.0
  O  O18  1  0.712  0.424  0.767  1.0
  O  O19  1  0.288  0.576  0.767  1.0
  O  O20  1  0.924  0.212  0.767  1.0
  O  O21  1  0.076  0.788  0.767  1.0
  O  O22  1  0.576  0.712  0.767  1.0
  O  O23  1  0.424  0.288  0.767  1.0
  O  O24  1  0.788  0.924  0.233  1.0
  O  O25  1  0.212  0.076  0.233  1.0
  O  O26  1  0.288  0.576  0.233  1.0
  O  O27  1  0.712  0.424  0.233  1.0
  O  O28  1  0.076  0.788  0.233  1.0
  O  O29  1  0.924  0.212  0.233  1.0
  O  O30  1  0.424  0.288  0.233  1.0
  O  O31  1  0.576  0.712  0.233  1.0
  O  O32  1  0.382  0.118  0.500  1.0
  O  O33  1  0.618  0.882  0.500  1.0
  O  O34  1  0.882  0.382  0.500  1.0
  O  O35  1  0.118  0.618  0.500  1.0
  O  O36  1  0.000  0.000  0.000  1.0
  O  O37  1  0.500  0.500  0.000  1.0
  O  O38  1  0.500  0.000  0.773  1.0
  O  O39  1  0.000  0.500  0.773  1.0
  O  O40  1  0.500  0.000  0.227  1.0
  O  O41  1  0.000  0.500  0.227  1.0
  O  O42  1  0.000  0.000  0.500  1.0
  O  O43  1  0.500  0.500  0.500  1.0
[/CIF]
.