The material described by Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CsO4 tetrahedra that share corners with four equivalent Zr(1)O4 tetrahedra and edges with two equivalent Cs(4)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZrO4 tetrahedra that share corners with four equivalent Cs(4)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom to form distorted edge-sharing OCs5Zr octahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Zr(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(4), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.982
_cell_length_b   7.203
_cell_length_c   7.196
_cell_angle_alpha   66.912
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   952.733
_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
  Cs  Cs0  1  0.083  0.342  0.724  1.0
  Cs  Cs1  1  0.583  0.658  0.776  1.0
  Cs  Cs2  1  0.917  0.658  0.276  1.0
  Cs  Cs3  1  0.417  0.342  0.224  1.0
  Cs  Cs4  1  0.811  0.183  0.318  1.0
  Cs  Cs5  1  0.311  0.817  0.182  1.0
  Cs  Cs6  1  0.189  0.817  0.682  1.0
  Cs  Cs7  1  0.689  0.183  0.818  1.0
  Cs  Cs8  1  0.716  0.700  0.321  1.0
  Cs  Cs9  1  0.216  0.300  0.179  1.0
  Cs  Cs10  1  0.284  0.300  0.679  1.0
  Cs  Cs11  1  0.784  0.700  0.821  1.0
  Cs  Cs12  1  0.014  0.220  0.251  1.0
  Cs  Cs13  1  0.514  0.780  0.249  1.0
  Cs  Cs14  1  0.986  0.780  0.749  1.0
  Cs  Cs15  1  0.486  0.220  0.751  1.0
  Zr  Zr16  1  0.623  0.255  0.299  1.0
  Zr  Zr17  1  0.123  0.745  0.201  1.0
  Zr  Zr18  1  0.377  0.745  0.701  1.0
  Zr  Zr19  1  0.877  0.255  0.799  1.0
  O  O20  1  0.095  0.593  0.036  1.0
  O  O21  1  0.595  0.407  0.464  1.0
  O  O22  1  0.905  0.407  0.964  1.0
  O  O23  1  0.405  0.593  0.536  1.0
  O  O24  1  0.833  0.001  0.980  1.0
  O  O25  1  0.333  0.999  0.520  1.0
  O  O26  1  0.167  0.999  0.020  1.0
  O  O27  1  0.667  0.001  0.480  1.0
  O  O28  1  0.952  0.210  0.638  1.0
  O  O29  1  0.452  0.790  0.862  1.0
  O  O30  1  0.048  0.790  0.362  1.0
  O  O31  1  0.548  0.210  0.138  1.0
  O  O32  1  0.810  0.426  0.604  1.0
  O  O33  1  0.310  0.574  0.896  1.0
  O  O34  1  0.190  0.574  0.396  1.0
  O  O35  1  0.690  0.426  0.104  1.0
[/CIF]
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The material described by Cs4ZrO4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted CsO4 tetrahedra that share corners with four equivalent Zr(1)O4 tetrahedra and edges with two equivalent Cs(4)O4 tetrahedra. Zr(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form ZrO4 tetrahedra that share corners with four equivalent Cs(4)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(4) is bonded to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom to form distorted edge-sharing OCs5Zr octahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Zr(1) atom. In the third O site, O(2) is bonded in a 6-coordinate geometry to one Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Zr(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Cs(1), two equivalent Cs(4), and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4ZrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.982
_cell_length_b   7.203
_cell_length_c   7.196
_cell_angle_alpha   66.912
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   952.733
_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
  Cs  Cs0  1  0.083  0.342  0.724  1.0
  Cs  Cs1  1  0.583  0.658  0.776  1.0
  Cs  Cs2  1  0.917  0.658  0.276  1.0
  Cs  Cs3  1  0.417  0.342  0.224  1.0
  Cs  Cs4  1  0.811  0.183  0.318  1.0
  Cs  Cs5  1  0.311  0.817  0.182  1.0
  Cs  Cs6  1  0.189  0.817  0.682  1.0
  Cs  Cs7  1  0.689  0.183  0.818  1.0
  Cs  Cs8  1  0.716  0.700  0.321  1.0
  Cs  Cs9  1  0.216  0.300  0.179  1.0
  Cs  Cs10  1  0.284  0.300  0.679  1.0
  Cs  Cs11  1  0.784  0.700  0.821  1.0
  Cs  Cs12  1  0.014  0.220  0.251  1.0
  Cs  Cs13  1  0.514  0.780  0.249  1.0
  Cs  Cs14  1  0.986  0.780  0.749  1.0
  Cs  Cs15  1  0.486  0.220  0.751  1.0
  Zr  Zr16  1  0.623  0.255  0.299  1.0
  Zr  Zr17  1  0.123  0.745  0.201  1.0
  Zr  Zr18  1  0.377  0.745  0.701  1.0
  Zr  Zr19  1  0.877  0.255  0.799  1.0
  O  O20  1  0.095  0.593  0.036  1.0
  O  O21  1  0.595  0.407  0.464  1.0
  O  O22  1  0.905  0.407  0.964  1.0
  O  O23  1  0.405  0.593  0.536  1.0
  O  O24  1  0.833  0.001  0.980  1.0
  O  O25  1  0.333  0.999  0.520  1.0
  O  O26  1  0.167  0.999  0.020  1.0
  O  O27  1  0.667  0.001  0.480  1.0
  O  O28  1  0.952  0.210  0.638  1.0
  O  O29  1  0.452  0.790  0.862  1.0
  O  O30  1  0.048  0.790  0.362  1.0
  O  O31  1  0.548  0.210  0.138  1.0
  O  O32  1  0.810  0.426  0.604  1.0
  O  O33  1  0.310  0.574  0.896  1.0
  O  O34  1  0.190  0.574  0.396  1.0
  O  O35  1  0.690  0.426  0.104  1.0
[/CIF]
.