The material described by Cs2MgTi2Cu2(OF5)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Mg(1) is bonded to one O(1), one F(2), one F(6), and two equivalent F(4) atoms to form distorted MgOF4 trigonal bipyramids that share  a cornercorner with one Cu(1)F5 square pyramid and edges with two equivalent Ti(1)O2F4 octahedra. Ti(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-38°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(5) atoms to form CuF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and  a cornercorner with one Mg(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-47°. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one F(6), and two equivalent F(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Ti(1) and one Cu(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one Mg(1), and one Ti(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one Cu(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Cs2MgTi2Cu2(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.531
_cell_length_b   7.668
_cell_length_c   7.525
_cell_angle_alpha   63.428
_cell_angle_beta   59.476
_cell_angle_gamma   63.426
_symmetry_Int_Tables_number   1
_cell_volume   320.828
_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
  Cs  Cs0  1  0.425  0.310  0.426  1.0
  Cs  Cs1  1  0.601  0.646  0.602  1.0
  Mg  Mg2  1  0.110  0.353  0.110  1.0
  Ti  Ti3  1  0.509  0.984  0.023  1.0
  Ti  Ti4  1  0.022  0.985  0.509  1.0
  Cu  Cu5  1  0.026  0.927  0.027  1.0
  Cu  Cu6  1  0.849  0.681  0.849  1.0
  O  O7  1  0.256  0.072  0.257  1.0
  O  O8  1  0.749  0.960  0.750  1.0
  F  F9  1  0.102  0.032  0.687  1.0
  F  F10  1  0.115  0.594  0.115  1.0
  F  F11  1  0.195  0.710  0.565  1.0
  F  F12  1  0.686  0.031  0.104  1.0
  F  F13  1  0.408  0.285  0.874  1.0
  F  F14  1  0.564  0.709  0.196  1.0
  F  F15  1  0.873  0.285  0.408  1.0
  F  F16  1  0.343  0.934  0.929  1.0
  F  F17  1  0.929  0.934  0.344  1.0
  F  F18  1  0.950  0.397  0.950  1.0
[/CIF]
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The material described by Cs2MgTi2Cu2(OF5)2 crystallizes in the monoclinic Cm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Mg(1) is bonded to one O(1), one F(2), one F(6), and two equivalent F(4) atoms to form distorted MgOF4 trigonal bipyramids that share  a cornercorner with one Cu(1)F5 square pyramid and edges with two equivalent Ti(1)O2F4 octahedra. Ti(1) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(5) atom to form TiO2F4 octahedra that share corners with two equivalent Ti(1)O2F4 octahedra, corners with two equivalent Cu(1)F5 square pyramids, and  an edgeedge with one Mg(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-38°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(5) atoms to form CuF5 square pyramids that share corners with four equivalent Ti(1)O2F4 octahedra and  a cornercorner with one Mg(1)OF4 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-47°. In the second Cu site, Cu(2) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one F(6), and two equivalent F(3) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to two equivalent Ti(1) and one Cu(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mg(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one Ti(1), and one Cu(2) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Cs(1), one Cs(2), one Mg(1), and one Ti(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one Cu(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to one Mg(1) and one Cu(2) atom. is represented by the CIF file [CIF]
data_Cs2MgTi2Cu2(OF5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.531
_cell_length_b   7.668
_cell_length_c   7.525
_cell_angle_alpha   63.428
_cell_angle_beta   59.476
_cell_angle_gamma   63.426
_symmetry_Int_Tables_number   1
_cell_volume   320.828
_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
  Cs  Cs0  1  0.425  0.310  0.426  1.0
  Cs  Cs1  1  0.601  0.646  0.602  1.0
  Mg  Mg2  1  0.110  0.353  0.110  1.0
  Ti  Ti3  1  0.509  0.984  0.023  1.0
  Ti  Ti4  1  0.022  0.985  0.509  1.0
  Cu  Cu5  1  0.026  0.927  0.027  1.0
  Cu  Cu6  1  0.849  0.681  0.849  1.0
  O  O7  1  0.256  0.072  0.257  1.0
  O  O8  1  0.749  0.960  0.750  1.0
  F  F9  1  0.102  0.032  0.687  1.0
  F  F10  1  0.115  0.594  0.115  1.0
  F  F11  1  0.195  0.710  0.565  1.0
  F  F12  1  0.686  0.031  0.104  1.0
  F  F13  1  0.408  0.285  0.874  1.0
  F  F14  1  0.564  0.709  0.196  1.0
  F  F15  1  0.873  0.285  0.408  1.0
  F  F16  1  0.343  0.934  0.929  1.0
  F  F17  1  0.929  0.934  0.344  1.0
  F  F18  1  0.950  0.397  0.950  1.0
[/CIF]
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