The material described by CaCuF5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form CaF7 pentagonal bipyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-40°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Cu(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaCuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.451
_cell_length_c   7.636
_cell_angle_alpha   96.153
_cell_angle_beta   110.773
_cell_angle_gamma   109.654
_symmetry_Int_Tables_number   1
_cell_volume   194.333
_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
  Ca  Ca0  1  0.294  0.549  0.746  1.0
  Ca  Ca1  1  0.704  0.452  0.253  1.0
  Cu  Cu2  1  0.999  0.001  1.000  1.0
  Cu  Cu3  1  0.500  0.001  0.500  1.0
  F  F4  1  0.331  0.075  0.258  1.0
  F  F5  1  0.668  0.926  0.741  1.0
  F  F6  1  0.584  0.748  0.378  1.0
  F  F7  1  0.876  0.209  0.112  1.0
  F  F8  1  0.740  0.699  0.025  1.0
  F  F9  1  0.161  0.719  0.472  1.0
  F  F10  1  0.259  0.303  0.974  1.0
  F  F11  1  0.838  0.282  0.527  1.0
  F  F12  1  0.123  0.793  0.887  1.0
  F  F13  1  0.414  0.253  0.621  1.0
[/CIF]
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The material described by CaCuF5 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form CaF7 pentagonal bipyramids that share corners with two equivalent Cu(1)F6 octahedra, corners with two equivalent Cu(2)F6 octahedra,  an edgeedge with one Cu(1)F6 octahedra,  an edgeedge with one Cu(2)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 3-40°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CuF6 octahedra that share corners with two equivalent Cu(2)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. In the second Cu site, Cu(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(5) atoms to form CuF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra, corners with four equivalent Ca(1)F7 pentagonal bipyramids, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ca(1), one Cu(1), and one Cu(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Cu(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Ca(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Cu(2) atom. is represented by the CIF card [CIF]
data_CaCuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.451
_cell_length_c   7.636
_cell_angle_alpha   96.153
_cell_angle_beta   110.773
_cell_angle_gamma   109.654
_symmetry_Int_Tables_number   1
_cell_volume   194.333
_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
  Ca  Ca0  1  0.294  0.549  0.746  1.0
  Ca  Ca1  1  0.704  0.452  0.253  1.0
  Cu  Cu2  1  0.999  0.001  1.000  1.0
  Cu  Cu3  1  0.500  0.001  0.500  1.0
  F  F4  1  0.331  0.075  0.258  1.0
  F  F5  1  0.668  0.926  0.741  1.0
  F  F6  1  0.584  0.748  0.378  1.0
  F  F7  1  0.876  0.209  0.112  1.0
  F  F8  1  0.740  0.699  0.025  1.0
  F  F9  1  0.161  0.719  0.472  1.0
  F  F10  1  0.259  0.303  0.974  1.0
  F  F11  1  0.838  0.282  0.527  1.0
  F  F12  1  0.123  0.793  0.887  1.0
  F  F13  1  0.414  0.253  0.621  1.0
[/CIF]
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