The crystal structure described by CaVF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent V(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-45°. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent V(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 35°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CaVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.135
_cell_length_b   5.458
_cell_length_c   7.636
_cell_angle_alpha   69.930
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.772
_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
  Ca  Ca0  1  0.021  0.535  0.743  1.0
  Ca  Ca1  1  0.521  0.465  0.757  1.0
  Ca  Ca2  1  0.979  0.465  0.257  1.0
  Ca  Ca3  1  0.479  0.535  0.243  1.0
  V  V4  1  0.753  0.112  0.599  1.0
  V  V5  1  0.253  0.888  0.901  1.0
  V  V6  1  0.247  0.888  0.401  1.0
  V  V7  1  0.747  0.112  0.099  1.0
  F  F8  1  0.878  0.401  0.556  1.0
  F  F9  1  0.378  0.599  0.944  1.0
  F  F10  1  0.122  0.599  0.444  1.0
  F  F11  1  0.622  0.401  0.056  1.0
  F  F12  1  0.614  0.365  0.500  1.0
  F  F13  1  0.114  0.635  0.000  1.0
  F  F14  1  0.386  0.635  0.500  1.0
  F  F15  1  0.886  0.365  1.000  1.0
  F  F16  1  0.396  0.113  0.804  1.0
  F  F17  1  0.896  0.887  0.696  1.0
  F  F18  1  0.604  0.887  0.196  1.0
  F  F19  1  0.104  0.113  0.304  1.0
  F  F20  1  0.137  0.169  0.865  1.0
  F  F21  1  0.637  0.831  0.635  1.0
  F  F22  1  0.863  0.831  0.135  1.0
  F  F23  1  0.363  0.169  0.365  1.0
  F  F24  1  0.693  0.144  0.840  1.0
  F  F25  1  0.193  0.856  0.660  1.0
  F  F26  1  0.307  0.856  0.160  1.0
  F  F27  1  0.807  0.144  0.340  1.0
[/CIF]
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The crystal structure described by CaVF5 crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded to one F(3), one F(4), one F(5), two equivalent F(1), and two equivalent F(2) atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent V(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with two equivalent Ca(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 16-45°. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), and two equivalent F(5) atoms to form VF6 octahedra that share corners with two equivalent V(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 35°. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one V(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Ca(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CaVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.135
_cell_length_b   5.458
_cell_length_c   7.636
_cell_angle_alpha   69.930
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   396.772
_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
  Ca  Ca0  1  0.021  0.535  0.743  1.0
  Ca  Ca1  1  0.521  0.465  0.757  1.0
  Ca  Ca2  1  0.979  0.465  0.257  1.0
  Ca  Ca3  1  0.479  0.535  0.243  1.0
  V  V4  1  0.753  0.112  0.599  1.0
  V  V5  1  0.253  0.888  0.901  1.0
  V  V6  1  0.247  0.888  0.401  1.0
  V  V7  1  0.747  0.112  0.099  1.0
  F  F8  1  0.878  0.401  0.556  1.0
  F  F9  1  0.378  0.599  0.944  1.0
  F  F10  1  0.122  0.599  0.444  1.0
  F  F11  1  0.622  0.401  0.056  1.0
  F  F12  1  0.614  0.365  0.500  1.0
  F  F13  1  0.114  0.635  0.000  1.0
  F  F14  1  0.386  0.635  0.500  1.0
  F  F15  1  0.886  0.365  1.000  1.0
  F  F16  1  0.396  0.113  0.804  1.0
  F  F17  1  0.896  0.887  0.696  1.0
  F  F18  1  0.604  0.887  0.196  1.0
  F  F19  1  0.104  0.113  0.304  1.0
  F  F20  1  0.137  0.169  0.865  1.0
  F  F21  1  0.637  0.831  0.635  1.0
  F  F22  1  0.863  0.831  0.135  1.0
  F  F23  1  0.363  0.169  0.365  1.0
  F  F24  1  0.693  0.144  0.840  1.0
  F  F25  1  0.193  0.856  0.660  1.0
  F  F26  1  0.307  0.856  0.160  1.0
  F  F27  1  0.807  0.144  0.340  1.0
[/CIF]
.