The crystal structure described by Cs2ZrCu3F12 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one F(4), one F(7), two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(6), and four equivalent F(8) atoms. Zr(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(6), and two equivalent F(8) atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-43°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-52°. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(7), and two equivalent F(8) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-40°. There are eight inequivalent F sites. In the first F site, F(8) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Zr(1), and one Cu(3) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Cu(1), and one Cu(3) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(2), one Zr(1), and one Cu(1) atom. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Cu(1) atom. In the sixth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1) and two equivalent Cu(2) atoms. In the seventh F site, F(6) is bonded to one Cs(1), one Cs(2), one Zr(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FCs2ZrCu tetrahedra. In the eighth F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   7.907
_cell_length_c   10.429
_cell_angle_alpha   85.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   596.689
_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  0.750  0.988  0.149  1.0
  Cs  Cs1  1  0.250  0.012  0.851  1.0
  Cs  Cs2  1  0.750  0.448  0.376  1.0
  Cs  Cs3  1  0.250  0.552  0.624  1.0
  Zr  Zr4  1  0.250  0.702  0.240  1.0
  Zr  Zr5  1  0.750  0.298  0.760  1.0
  Cu  Cu6  1  0.250  0.219  0.229  1.0
  Cu  Cu7  1  0.750  0.781  0.771  1.0
  Cu  Cu8  1  0.000  0.500  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.057  0.295  0.105  1.0
  F  F13  1  0.557  0.705  0.895  1.0
  F  F14  1  0.943  0.705  0.895  1.0
  F  F15  1  0.443  0.295  0.105  1.0
  F  F16  1  0.050  0.141  0.342  1.0
  F  F17  1  0.550  0.859  0.658  1.0
  F  F18  1  0.950  0.859  0.658  1.0
  F  F19  1  0.450  0.141  0.342  1.0
  F  F20  1  0.250  0.462  0.326  1.0
  F  F21  1  0.750  0.538  0.674  1.0
  F  F22  1  0.250  0.938  0.147  1.0
  F  F23  1  0.750  0.062  0.853  1.0
  F  F24  1  0.250  0.599  0.036  1.0
  F  F25  1  0.750  0.401  0.964  1.0
  F  F26  1  0.983  0.650  0.173  1.0
  F  F27  1  0.483  0.350  0.827  1.0
  F  F28  1  0.017  0.350  0.827  1.0
  F  F29  1  0.517  0.650  0.173  1.0
  F  F30  1  0.250  0.014  0.561  1.0
  F  F31  1  0.750  0.986  0.439  1.0
  F  F32  1  0.926  0.231  0.617  1.0
  F  F33  1  0.426  0.769  0.383  1.0
  F  F34  1  0.074  0.769  0.383  1.0
  F  F35  1  0.574  0.231  0.617  1.0
[/CIF]
.
The crystal structure described by Cs2ZrCu3F12 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one F(4), one F(7), two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one F(3), two equivalent F(2), two equivalent F(6), and four equivalent F(8) atoms. Zr(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(6), and two equivalent F(8) atoms to form ZrF7 pentagonal bipyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and edges with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-43°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(5), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra, and edges with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 43-52°. In the third Cu site, Cu(3) is bonded to two equivalent F(2), two equivalent F(7), and two equivalent F(8) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(3)F6 octahedra, and corners with two equivalent Zr(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 38-40°. There are eight inequivalent F sites. In the first F site, F(8) is bonded in a 2-coordinate geometry to two equivalent Cs(2), one Zr(1), and one Cu(3) atom. In the second F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Cs(2), one Cu(1), and one Cu(3) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(2), one Zr(1), and one Cu(1) atom. In the fifth F site, F(4) is bonded in a 3-coordinate geometry to one Cs(1), one Zr(1), and one Cu(1) atom. In the sixth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Zr(1) and two equivalent Cu(2) atoms. In the seventh F site, F(6) is bonded to one Cs(1), one Cs(2), one Zr(1), and one Cu(2) atom to form a mixture of distorted corner and edge-sharing FCs2ZrCu tetrahedra. In the eighth F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(3) atoms. is represented by the CIF card [CIF]
data_Cs2ZrCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.255
_cell_length_b   7.907
_cell_length_c   10.429
_cell_angle_alpha   85.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   596.689
_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  0.750  0.988  0.149  1.0
  Cs  Cs1  1  0.250  0.012  0.851  1.0
  Cs  Cs2  1  0.750  0.448  0.376  1.0
  Cs  Cs3  1  0.250  0.552  0.624  1.0
  Zr  Zr4  1  0.250  0.702  0.240  1.0
  Zr  Zr5  1  0.750  0.298  0.760  1.0
  Cu  Cu6  1  0.250  0.219  0.229  1.0
  Cu  Cu7  1  0.750  0.781  0.771  1.0
  Cu  Cu8  1  0.000  0.500  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.057  0.295  0.105  1.0
  F  F13  1  0.557  0.705  0.895  1.0
  F  F14  1  0.943  0.705  0.895  1.0
  F  F15  1  0.443  0.295  0.105  1.0
  F  F16  1  0.050  0.141  0.342  1.0
  F  F17  1  0.550  0.859  0.658  1.0
  F  F18  1  0.950  0.859  0.658  1.0
  F  F19  1  0.450  0.141  0.342  1.0
  F  F20  1  0.250  0.462  0.326  1.0
  F  F21  1  0.750  0.538  0.674  1.0
  F  F22  1  0.250  0.938  0.147  1.0
  F  F23  1  0.750  0.062  0.853  1.0
  F  F24  1  0.250  0.599  0.036  1.0
  F  F25  1  0.750  0.401  0.964  1.0
  F  F26  1  0.983  0.650  0.173  1.0
  F  F27  1  0.483  0.350  0.827  1.0
  F  F28  1  0.017  0.350  0.827  1.0
  F  F29  1  0.517  0.650  0.173  1.0
  F  F30  1  0.250  0.014  0.561  1.0
  F  F31  1  0.750  0.986  0.439  1.0
  F  F32  1  0.926  0.231  0.617  1.0
  F  F33  1  0.426  0.769  0.383  1.0
  F  F34  1  0.074  0.769  0.383  1.0
  F  F35  1  0.574  0.231  0.617  1.0
[/CIF]
.