The crystal structure described by Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Zr(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Cs2Zr(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   10.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.024
_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
  Cs  Cs0  1  0.333  0.667  0.436  1.0
  Cs  Cs1  1  0.667  0.333  0.936  1.0
  Cs  Cs2  1  0.667  0.333  0.564  1.0
  Cs  Cs3  1  0.333  0.667  0.064  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.610  0.765  0.750  1.0
  Si  Si7  1  0.846  0.610  0.250  1.0
  Si  Si8  1  0.765  0.154  0.250  1.0
  Si  Si9  1  0.235  0.846  0.750  1.0
  Si  Si10  1  0.154  0.390  0.750  1.0
  Si  Si11  1  0.390  0.235  0.250  1.0
  O  O12  1  0.260  0.197  0.382  1.0
  O  O13  1  0.063  0.260  0.882  1.0
  O  O14  1  0.197  0.937  0.882  1.0
  O  O15  1  0.803  0.063  0.382  1.0
  O  O16  1  0.937  0.740  0.382  1.0
  O  O17  1  0.740  0.803  0.882  1.0
  O  O18  1  0.740  0.803  0.618  1.0
  O  O19  1  0.937  0.740  0.118  1.0
  O  O20  1  0.803  0.063  0.118  1.0
  O  O21  1  0.197  0.937  0.618  1.0
  O  O22  1  0.063  0.260  0.618  1.0
  O  O23  1  0.260  0.197  0.118  1.0
  O  O24  1  0.512  0.095  0.250  1.0
  O  O25  1  0.417  0.512  0.750  1.0
  O  O26  1  0.095  0.583  0.750  1.0
  O  O27  1  0.905  0.417  0.250  1.0
  O  O28  1  0.583  0.488  0.250  1.0
  O  O29  1  0.488  0.905  0.750  1.0
[/CIF]
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The crystal structure described by Cs2Zr(SiO3)3 crystallizes in the hexagonal P6_3/m space group. Cs(1) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Zr(1), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1) and two equivalent Si(1) atoms. is represented by the CIF file [CIF]
data_Cs2Zr(SiO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.332
_cell_length_b   7.332
_cell_length_c   10.439
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.024
_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
  Cs  Cs0  1  0.333  0.667  0.436  1.0
  Cs  Cs1  1  0.667  0.333  0.936  1.0
  Cs  Cs2  1  0.667  0.333  0.564  1.0
  Cs  Cs3  1  0.333  0.667  0.064  1.0
  Zr  Zr4  1  0.000  0.000  0.500  1.0
  Zr  Zr5  1  0.000  0.000  0.000  1.0
  Si  Si6  1  0.610  0.765  0.750  1.0
  Si  Si7  1  0.846  0.610  0.250  1.0
  Si  Si8  1  0.765  0.154  0.250  1.0
  Si  Si9  1  0.235  0.846  0.750  1.0
  Si  Si10  1  0.154  0.390  0.750  1.0
  Si  Si11  1  0.390  0.235  0.250  1.0
  O  O12  1  0.260  0.197  0.382  1.0
  O  O13  1  0.063  0.260  0.882  1.0
  O  O14  1  0.197  0.937  0.882  1.0
  O  O15  1  0.803  0.063  0.382  1.0
  O  O16  1  0.937  0.740  0.382  1.0
  O  O17  1  0.740  0.803  0.882  1.0
  O  O18  1  0.740  0.803  0.618  1.0
  O  O19  1  0.937  0.740  0.118  1.0
  O  O20  1  0.803  0.063  0.118  1.0
  O  O21  1  0.197  0.937  0.618  1.0
  O  O22  1  0.063  0.260  0.618  1.0
  O  O23  1  0.260  0.197  0.118  1.0
  O  O24  1  0.512  0.095  0.250  1.0
  O  O25  1  0.417  0.512  0.750  1.0
  O  O26  1  0.095  0.583  0.750  1.0
  O  O27  1  0.905  0.417  0.250  1.0
  O  O28  1  0.583  0.488  0.250  1.0
  O  O29  1  0.488  0.905  0.750  1.0
[/CIF]
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