The compound described by NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form distorted NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Be(1)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and  an edgeedge with one Be(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Be(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. Be(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form BeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Na(1)F6 octahedra,  an edgeedge with one Na(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Be(1) atom. In the second F site, F(2) is bonded to one Na(1), two equivalent Li(1), and one Be(1) atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Li(1), and one Be(1) atom. is represented by the CIF card [CIF]
data_NaLiBeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.678
_cell_length_b   6.285
_cell_length_c   10.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.108
_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
  Na  Na0  1  0.023  0.750  0.723  1.0
  Na  Na1  1  0.977  0.250  0.277  1.0
  Na  Na2  1  0.523  0.250  0.777  1.0
  Na  Na3  1  0.477  0.750  0.223  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.000  0.500  0.000  1.0
  Li  Li6  1  0.500  0.000  0.500  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Be  Be8  1  0.596  0.750  0.919  1.0
  Be  Be9  1  0.404  0.250  0.081  1.0
  Be  Be10  1  0.096  0.250  0.581  1.0
  Be  Be11  1  0.904  0.750  0.419  1.0
  F  F12  1  0.724  0.549  0.854  1.0
  F  F13  1  0.276  0.451  0.146  1.0
  F  F14  1  0.224  0.451  0.646  1.0
  F  F15  1  0.276  0.049  0.146  1.0
  F  F16  1  0.776  0.549  0.354  1.0
  F  F17  1  0.724  0.951  0.854  1.0
  F  F18  1  0.776  0.951  0.354  1.0
  F  F19  1  0.224  0.049  0.646  1.0
  F  F20  1  0.753  0.750  0.549  1.0
  F  F21  1  0.247  0.250  0.451  1.0
  F  F22  1  0.253  0.250  0.951  1.0
  F  F23  1  0.747  0.750  0.049  1.0
  F  F24  1  0.265  0.750  0.923  1.0
  F  F25  1  0.735  0.250  0.077  1.0
  F  F26  1  0.765  0.250  0.577  1.0
  F  F27  1  0.235  0.750  0.423  1.0
[/CIF]
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The compound described by NaLiBeF4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form distorted NaF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Be(1)F4 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and  an edgeedge with one Be(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Na(1)F6 octahedra, corners with two equivalent Be(1)F4 tetrahedra, edges with two equivalent Na(1)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Be(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-65°. Be(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form BeF4 tetrahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent Na(1)F6 octahedra,  an edgeedge with one Na(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Be(1) atom. In the second F site, F(2) is bonded to one Na(1), two equivalent Li(1), and one Be(1) atom to form distorted corner-sharing FNaLi2Be trigonal pyramids. In the third F site, F(3) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), two equivalent Li(1), and one Be(1) atom. is represented by the CIF card [CIF]
data_NaLiBeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.678
_cell_length_b   6.285
_cell_length_c   10.956
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.108
_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
  Na  Na0  1  0.023  0.750  0.723  1.0
  Na  Na1  1  0.977  0.250  0.277  1.0
  Na  Na2  1  0.523  0.250  0.777  1.0
  Na  Na3  1  0.477  0.750  0.223  1.0
  Li  Li4  1  0.500  0.500  0.500  1.0
  Li  Li5  1  0.000  0.500  0.000  1.0
  Li  Li6  1  0.500  0.000  0.500  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Be  Be8  1  0.596  0.750  0.919  1.0
  Be  Be9  1  0.404  0.250  0.081  1.0
  Be  Be10  1  0.096  0.250  0.581  1.0
  Be  Be11  1  0.904  0.750  0.419  1.0
  F  F12  1  0.724  0.549  0.854  1.0
  F  F13  1  0.276  0.451  0.146  1.0
  F  F14  1  0.224  0.451  0.646  1.0
  F  F15  1  0.276  0.049  0.146  1.0
  F  F16  1  0.776  0.549  0.354  1.0
  F  F17  1  0.724  0.951  0.854  1.0
  F  F18  1  0.776  0.951  0.354  1.0
  F  F19  1  0.224  0.049  0.646  1.0
  F  F20  1  0.753  0.750  0.549  1.0
  F  F21  1  0.247  0.250  0.451  1.0
  F  F22  1  0.253  0.250  0.951  1.0
  F  F23  1  0.747  0.750  0.049  1.0
  F  F24  1  0.265  0.750  0.923  1.0
  F  F25  1  0.735  0.250  0.077  1.0
  F  F26  1  0.765  0.250  0.577  1.0
  F  F27  1  0.235  0.750  0.423  1.0
[/CIF]
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