The material described by CaSbF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one F(10), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CaF6 octahedra that share corners with two equivalent Ca(2)F6 octahedra, corners with two equivalent Sb(1)F5 square pyramids, corners with two equivalent Sb(2)F5 square pyramids, and  an edgeedge with one Sb(2)F5 square pyramid. The corner-sharing octahedral tilt angles range from 43-44°. In the second Ca site, Ca(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Sb(1)F5 square pyramids, corners with two equivalent Sb(2)F5 square pyramids, and  an edgeedge with one Sb(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 43-44°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form distorted SbF5 square pyramids that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Ca(2)F6 octahedra, and  an edgeedge with one Ca(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the second Sb site, Sb(2) is bonded to one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form distorted SbF5 square pyramids that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Ca(2)F6 octahedra, and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-63°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ca(2) and one Sb(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(2) and one Sb(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ca(2) and one Sb(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Ca(2) and one Sb(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sb(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sb(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Ca(1) and one Sb(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(1) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSbF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.908
_cell_length_c   8.549
_cell_angle_alpha   69.970
_cell_angle_beta   70.147
_cell_angle_gamma   73.479
_symmetry_Int_Tables_number   1
_cell_volume   256.624
_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  0.496  0.504  0.283  1.0
  Ca  Ca1  1  0.505  0.495  0.785  1.0
  Sb  Sb2  1  0.955  0.045  0.014  1.0
  Sb  Sb3  1  0.049  0.959  0.510  1.0
  F  F4  1  0.838  0.150  0.797  1.0
  F  F5  1  0.150  0.833  0.298  1.0
  F  F6  1  0.802  0.713  0.615  1.0
  F  F7  1  0.237  0.249  0.853  1.0
  F  F8  1  0.200  0.772  0.910  1.0
  F  F9  1  0.390  0.631  0.532  1.0
  F  F10  1  0.632  0.386  0.033  1.0
  F  F11  1  0.766  0.195  0.411  1.0
  F  F12  1  0.703  0.804  0.106  1.0
  F  F13  1  0.242  0.248  0.345  1.0
[/CIF]
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The material described by CaSbF5 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one F(10), one F(2), one F(6), one F(7), one F(8), and one F(9) atom to form distorted CaF6 octahedra that share corners with two equivalent Ca(2)F6 octahedra, corners with two equivalent Sb(1)F5 square pyramids, corners with two equivalent Sb(2)F5 square pyramids, and  an edgeedge with one Sb(2)F5 square pyramid. The corner-sharing octahedral tilt angles range from 43-44°. In the second Ca site, Ca(2) is bonded to one F(1), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Sb(1)F5 square pyramids, corners with two equivalent Sb(2)F5 square pyramids, and  an edgeedge with one Sb(1)F5 square pyramid. The corner-sharing octahedral tilt angles range from 43-44°. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one F(1), one F(4), one F(5), one F(7), and one F(9) atom to form distorted SbF5 square pyramids that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Ca(2)F6 octahedra, and  an edgeedge with one Ca(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 6-62°. In the second Sb site, Sb(2) is bonded to one F(10), one F(2), one F(3), one F(6), and one F(8) atom to form distorted SbF5 square pyramids that share corners with two equivalent Ca(1)F6 octahedra, corners with two equivalent Ca(2)F6 octahedra, and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 10-63°. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Ca(2) and one Sb(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Sb(2) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(2) and one Sb(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ca(2) and one Sb(1) atom. In the fifth F site, F(5) is bonded in a linear geometry to one Ca(2) and one Sb(1) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sb(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ca(2), and one Sb(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Ca(1) and one Sb(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(1) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one Ca(1) and one Sb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSbF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.857
_cell_length_b   5.908
_cell_length_c   8.549
_cell_angle_alpha   69.970
_cell_angle_beta   70.147
_cell_angle_gamma   73.479
_symmetry_Int_Tables_number   1
_cell_volume   256.624
_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  0.496  0.504  0.283  1.0
  Ca  Ca1  1  0.505  0.495  0.785  1.0
  Sb  Sb2  1  0.955  0.045  0.014  1.0
  Sb  Sb3  1  0.049  0.959  0.510  1.0
  F  F4  1  0.838  0.150  0.797  1.0
  F  F5  1  0.150  0.833  0.298  1.0
  F  F6  1  0.802  0.713  0.615  1.0
  F  F7  1  0.237  0.249  0.853  1.0
  F  F8  1  0.200  0.772  0.910  1.0
  F  F9  1  0.390  0.631  0.532  1.0
  F  F10  1  0.632  0.386  0.033  1.0
  F  F11  1  0.766  0.195  0.411  1.0
  F  F12  1  0.703  0.804  0.106  1.0
  F  F13  1  0.242  0.248  0.345  1.0
[/CIF]
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