The material described by K2NaVOF5 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the second K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the third K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the fourth K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NaOF5 octahedra that share corners with six V(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Na site, Na(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NaOF5 octahedra that share corners with six V(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form VOF5 octahedra that share corners with six Na(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second V site, V(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form VOF5 octahedra that share corners with six Na(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four K(1,1); one Na(1); and one V(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to four K(1,1); one Na(1); and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four K(1,1); one Na(1); and one V(1) atom. In the second F site, F(1) is bonded in a distorted linear geometry to four K(1,1); one Na(1); and one V(1) atom. In the third F site, F(2) is bonded in a distorted linear geometry to four K(1,1,1,1); one Na(1); and one V(1) atom. In the fourth F site, F(2) is bonded in a distorted linear geometry to four K(1,1,1,1); one Na(1); and one V(1) atom. is represented by the CIF card [CIF]
data_K2NaVOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.959
_cell_angle_alpha   90.765
_cell_angle_beta   119.383
_cell_angle_gamma   119.727
_symmetry_Int_Tables_number   1
_cell_volume   150.638
_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
  F  F0  1  0.000  0.775  0.774  1.0
  F  F1  1  0.999  0.762  0.225  1.0
  F  F2  1  0.462  0.225  0.225  1.0
  F  F3  1  0.538  0.762  0.763  1.0
  F  F4  1  0.001  0.226  0.763  1.0
  K  K5  1  0.500  0.255  0.756  1.0
  K  K6  1  0.500  0.755  0.255  1.0
  Na  Na7  1  1.000  0.503  0.503  1.0
  O  O8  1  0.000  0.219  0.219  1.0
  V  V9  1  1.000  0.018  0.018  1.0
[/CIF]
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The material described by K2NaVOF5 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the second K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the third K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. In the fourth K site, K(1) is bonded to two equivalent O(1); two equivalent F(1); and eight F(2,2) atoms to form KO2F10 cuboctahedra that share corners with twelve K(1,1)O2F10 cuboctahedra; faces with six K(1,1)O2F10 cuboctahedra; faces with four Na(1,1)OF5 octahedra; and faces with four V(1,1)OF5 octahedra. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NaOF5 octahedra that share corners with six V(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second Na site, Na(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form NaOF5 octahedra that share corners with six V(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form VOF5 octahedra that share corners with six Na(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second V site, V(1) is bonded to one O(1), one F(1), and four equivalent F(2) atoms to form VOF5 octahedra that share corners with six Na(1,1)OF5 octahedra and faces with eight K(1,1,1,1)O2F10 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four K(1,1); one Na(1); and one V(1) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to four K(1,1); one Na(1); and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four K(1,1); one Na(1); and one V(1) atom. In the second F site, F(1) is bonded in a distorted linear geometry to four K(1,1); one Na(1); and one V(1) atom. In the third F site, F(2) is bonded in a distorted linear geometry to four K(1,1,1,1); one Na(1); and one V(1) atom. In the fourth F site, F(2) is bonded in a distorted linear geometry to four K(1,1,1,1); one Na(1); and one V(1) atom. is represented by the CIF card [CIF]
data_K2NaVOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   5.959
_cell_length_c   5.959
_cell_angle_alpha   90.765
_cell_angle_beta   119.383
_cell_angle_gamma   119.727
_symmetry_Int_Tables_number   1
_cell_volume   150.638
_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
  F  F0  1  0.000  0.775  0.774  1.0
  F  F1  1  0.999  0.762  0.225  1.0
  F  F2  1  0.462  0.225  0.225  1.0
  F  F3  1  0.538  0.762  0.763  1.0
  F  F4  1  0.001  0.226  0.763  1.0
  K  K5  1  0.500  0.255  0.756  1.0
  K  K6  1  0.500  0.755  0.255  1.0
  Na  Na7  1  1.000  0.503  0.503  1.0
  O  O8  1  0.000  0.219  0.219  1.0
  V  V9  1  1.000  0.018  0.018  1.0
[/CIF]
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