The material structure described by Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one Cl(1) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent O(4) and two equivalent Cl(1) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with four equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are six inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(2) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Si(2) atom. Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Zr2Si6ClO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.183
_cell_length_b   9.183
_cell_length_c   6.666
_cell_angle_alpha   76.862
_cell_angle_beta   76.862
_cell_angle_gamma   107.812
_symmetry_Int_Tables_number   1
_cell_volume   493.728
_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
  Na  Na0  1  0.080  0.351  0.444  1.0
  Na  Na1  1  0.351  0.080  0.444  1.0
  Na  Na2  1  0.920  0.649  0.556  1.0
  Na  Na3  1  0.649  0.920  0.556  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.766  0.234  0.000  1.0
  Zr  Zr6  1  0.234  0.766  0.000  1.0
  Si  Si7  1  0.698  0.302  0.500  1.0
  Si  Si8  1  0.302  0.698  0.500  1.0
  Si  Si9  1  0.816  0.600  0.099  1.0
  Si  Si10  1  0.600  0.816  0.099  1.0
  Si  Si11  1  0.184  0.400  0.901  1.0
  Si  Si12  1  0.400  0.184  0.901  1.0
  Cl  Cl13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.822  0.484  0.948  1.0
  O  O15  1  0.484  0.822  0.948  1.0
  O  O16  1  0.178  0.516  0.052  1.0
  O  O17  1  0.516  0.178  0.052  1.0
  O  O18  1  0.686  0.686  0.064  1.0
  O  O19  1  0.314  0.314  0.936  1.0
  O  O20  1  0.807  0.290  0.659  1.0
  O  O21  1  0.290  0.807  0.659  1.0
  O  O22  1  0.193  0.710  0.341  1.0
  O  O23  1  0.710  0.193  0.341  1.0
  O  O24  1  0.009  0.261  0.949  1.0
  O  O25  1  0.261  0.009  0.949  1.0
  O  O26  1  0.991  0.739  0.051  1.0
  O  O27  1  0.739  0.991  0.051  1.0
  O  O28  1  0.759  0.495  0.360  1.0
  O  O29  1  0.495  0.759  0.360  1.0
  O  O30  1  0.241  0.505  0.640  1.0
  O  O31  1  0.505  0.241  0.640  1.0
  O  O32  1  0.652  0.652  0.671  1.0
  O  O33  1  0.348  0.348  0.329  1.0
[/CIF]
.
The material structure described by Na5Zr2Si6O20Cl crystallizes in the monoclinic C2/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(5), one O(6), and one Cl(1) atom. In the second Na site, Na(2) is bonded in a 4-coordinate geometry to four equivalent O(4) and two equivalent Cl(1) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with four equivalent Si(2)O4 tetrahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are six inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. In the second O site, O(3) is bonded in a 3-coordinate geometry to one Na(1), one Zr(1), and one Si(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Na(2), one Zr(1), and one Si(2) atom. In the fourth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Na(1), one Si(1), and one Si(2) atom. In the fifth O site, O(6) is bonded in a bent 120 degrees geometry to two equivalent Na(1) atoms. In the sixth O site, O(1) is bonded in a distorted trigonal planar geometry to one Na(1), one Zr(1), and one Si(2) atom. Cl(1) is bonded to two equivalent Na(2) and four equivalent Na(1) atoms to form distorted corner-sharing ClNa6 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na5Zr2Si6ClO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.183
_cell_length_b   9.183
_cell_length_c   6.666
_cell_angle_alpha   76.862
_cell_angle_beta   76.862
_cell_angle_gamma   107.812
_symmetry_Int_Tables_number   1
_cell_volume   493.728
_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
  Na  Na0  1  0.080  0.351  0.444  1.0
  Na  Na1  1  0.351  0.080  0.444  1.0
  Na  Na2  1  0.920  0.649  0.556  1.0
  Na  Na3  1  0.649  0.920  0.556  1.0
  Na  Na4  1  0.000  0.000  0.000  1.0
  Zr  Zr5  1  0.766  0.234  0.000  1.0
  Zr  Zr6  1  0.234  0.766  0.000  1.0
  Si  Si7  1  0.698  0.302  0.500  1.0
  Si  Si8  1  0.302  0.698  0.500  1.0
  Si  Si9  1  0.816  0.600  0.099  1.0
  Si  Si10  1  0.600  0.816  0.099  1.0
  Si  Si11  1  0.184  0.400  0.901  1.0
  Si  Si12  1  0.400  0.184  0.901  1.0
  Cl  Cl13  1  0.000  0.000  0.500  1.0
  O  O14  1  0.822  0.484  0.948  1.0
  O  O15  1  0.484  0.822  0.948  1.0
  O  O16  1  0.178  0.516  0.052  1.0
  O  O17  1  0.516  0.178  0.052  1.0
  O  O18  1  0.686  0.686  0.064  1.0
  O  O19  1  0.314  0.314  0.936  1.0
  O  O20  1  0.807  0.290  0.659  1.0
  O  O21  1  0.290  0.807  0.659  1.0
  O  O22  1  0.193  0.710  0.341  1.0
  O  O23  1  0.710  0.193  0.341  1.0
  O  O24  1  0.009  0.261  0.949  1.0
  O  O25  1  0.261  0.009  0.949  1.0
  O  O26  1  0.991  0.739  0.051  1.0
  O  O27  1  0.739  0.991  0.051  1.0
  O  O28  1  0.759  0.495  0.360  1.0
  O  O29  1  0.495  0.759  0.360  1.0
  O  O30  1  0.241  0.505  0.640  1.0
  O  O31  1  0.505  0.241  0.640  1.0
  O  O32  1  0.652  0.652  0.671  1.0
  O  O33  1  0.348  0.348  0.329  1.0
[/CIF]
.