The material described by NaBe2BO3F2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Na site, Na(3) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(4) atoms. In the fourth Na site, Na(4) is bonded to two equivalent F(3) and two equivalent F(4) atoms to form distorted NaF4 trigonal pyramids that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Be(3)O3F tetrahedra. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(3), one O(5), one O(6), and one F(3) atom to form BeO3F tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Na(4)F4 trigonal pyramid. In the second Be site, Be(2) is bonded to one O(1), one O(4), one O(6), and one F(2) atom to form corner-sharing BeO3F tetrahedra. In the third Be site, Be(3) is bonded to one O(1), one O(2), one O(5), and one F(4) atom to form BeO3F tetrahedra that share  a cornercorner with one Be(1)O3F tetrahedra,  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Na(4)F4 trigonal pyramid. In the fourth Be site, Be(4) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form corner-sharing BeO3F tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Be(2), one Be(3), and one B(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Be(3), one Be(4), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1), one Be(4), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Be(2), one Be(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Be(1), one Be(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one Be(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Be(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Na(2), one Na(4), and one Be(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one Be(3) atom. is represented by the CIF card [CIF]
data_NaBe2BO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.785
_cell_length_b   7.785
_cell_length_c   7.642
_cell_angle_alpha   70.892
_cell_angle_beta   70.892
_cell_angle_gamma   68.535
_symmetry_Int_Tables_number   1
_cell_volume   395.726
_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  0.815  0.185  0.000  1.0
  Na  Na1  1  0.662  0.338  0.500  1.0
  Na  Na2  1  0.403  0.597  0.000  1.0
  Na  Na3  1  0.260  0.740  0.500  1.0
  Be  Be4  1  0.648  0.795  0.196  1.0
  Be  Be5  1  0.089  0.293  0.199  1.0
  Be  Be6  1  0.358  0.008  0.700  1.0
  Be  Be7  1  0.432  0.137  0.304  1.0
  Be  Be8  1  0.707  0.911  0.801  1.0
  Be  Be9  1  0.863  0.568  0.696  1.0
  Be  Be10  1  0.205  0.352  0.804  1.0
  Be  Be11  1  0.992  0.642  0.300  1.0
  B  B12  1  0.694  0.876  0.478  1.0
  B  B13  1  0.394  0.062  0.014  1.0
  B  B14  1  0.938  0.606  0.986  1.0
  B  B15  1  0.124  0.306  0.522  1.0
  O  O16  1  0.025  0.530  0.137  1.0
  O  O17  1  0.519  0.012  0.491  1.0
  O  O18  1  0.470  0.975  0.863  1.0
  O  O19  1  0.004  0.520  0.836  1.0
  O  O20  1  0.199  0.222  0.369  1.0
  O  O21  1  0.988  0.481  0.509  1.0
  O  O22  1  0.778  0.801  0.631  1.0
  O  O23  1  0.193  0.217  0.685  1.0
  O  O24  1  0.782  0.764  0.988  1.0
  O  O25  1  0.480  0.996  0.164  1.0
  O  O26  1  0.783  0.807  0.315  1.0
  O  O27  1  0.236  0.218  0.012  1.0
  F  F28  1  0.700  0.478  0.806  1.0
  F  F29  1  0.522  0.300  0.194  1.0
  F  F30  1  0.774  0.090  0.746  1.0
  F  F31  1  0.557  0.634  0.310  1.0
  F  F32  1  0.159  0.725  0.254  1.0
  F  F33  1  0.275  0.841  0.746  1.0
  F  F34  1  0.366  0.443  0.690  1.0
  F  F35  1  0.910  0.226  0.254  1.0
[/CIF]
.
The material described by NaBe2BO3F2 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted see-saw-like geometry to two equivalent F(1) and two equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a square co-planar geometry to two equivalent F(2) and two equivalent F(3) atoms. In the third Na site, Na(3) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(4) atoms. In the fourth Na site, Na(4) is bonded to two equivalent F(3) and two equivalent F(4) atoms to form distorted NaF4 trigonal pyramids that share corners with two equivalent Be(1)O3F tetrahedra and corners with two equivalent Be(3)O3F tetrahedra. There are four inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(3), one O(5), one O(6), and one F(3) atom to form BeO3F tetrahedra that share  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(3)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Na(4)F4 trigonal pyramid. In the second Be site, Be(2) is bonded to one O(1), one O(4), one O(6), and one F(2) atom to form corner-sharing BeO3F tetrahedra. In the third Be site, Be(3) is bonded to one O(1), one O(2), one O(5), and one F(4) atom to form BeO3F tetrahedra that share  a cornercorner with one Be(1)O3F tetrahedra,  a cornercorner with one Be(2)O3F tetrahedra,  a cornercorner with one Be(4)O3F tetrahedra, and  a cornercorner with one Na(4)F4 trigonal pyramid. In the fourth Be site, Be(4) is bonded to one O(2), one O(3), one O(4), and one F(1) atom to form corner-sharing BeO3F tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Be(2), one Be(3), and one B(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Be(3), one Be(4), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Be(1), one Be(4), and one B(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Be(2), one Be(4), and one B(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Be(1), one Be(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Be(1), one Be(2), and one B(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(3), and one Be(4) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Na(1), one Na(2), and one Be(2) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Na(2), one Na(4), and one Be(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Na(3), one Na(4), and one Be(3) atom. is represented by the CIF card [CIF]
data_NaBe2BO3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.785
_cell_length_b   7.785
_cell_length_c   7.642
_cell_angle_alpha   70.892
_cell_angle_beta   70.892
_cell_angle_gamma   68.535
_symmetry_Int_Tables_number   1
_cell_volume   395.726
_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  0.815  0.185  0.000  1.0
  Na  Na1  1  0.662  0.338  0.500  1.0
  Na  Na2  1  0.403  0.597  0.000  1.0
  Na  Na3  1  0.260  0.740  0.500  1.0
  Be  Be4  1  0.648  0.795  0.196  1.0
  Be  Be5  1  0.089  0.293  0.199  1.0
  Be  Be6  1  0.358  0.008  0.700  1.0
  Be  Be7  1  0.432  0.137  0.304  1.0
  Be  Be8  1  0.707  0.911  0.801  1.0
  Be  Be9  1  0.863  0.568  0.696  1.0
  Be  Be10  1  0.205  0.352  0.804  1.0
  Be  Be11  1  0.992  0.642  0.300  1.0
  B  B12  1  0.694  0.876  0.478  1.0
  B  B13  1  0.394  0.062  0.014  1.0
  B  B14  1  0.938  0.606  0.986  1.0
  B  B15  1  0.124  0.306  0.522  1.0
  O  O16  1  0.025  0.530  0.137  1.0
  O  O17  1  0.519  0.012  0.491  1.0
  O  O18  1  0.470  0.975  0.863  1.0
  O  O19  1  0.004  0.520  0.836  1.0
  O  O20  1  0.199  0.222  0.369  1.0
  O  O21  1  0.988  0.481  0.509  1.0
  O  O22  1  0.778  0.801  0.631  1.0
  O  O23  1  0.193  0.217  0.685  1.0
  O  O24  1  0.782  0.764  0.988  1.0
  O  O25  1  0.480  0.996  0.164  1.0
  O  O26  1  0.783  0.807  0.315  1.0
  O  O27  1  0.236  0.218  0.012  1.0
  F  F28  1  0.700  0.478  0.806  1.0
  F  F29  1  0.522  0.300  0.194  1.0
  F  F30  1  0.774  0.090  0.746  1.0
  F  F31  1  0.557  0.634  0.310  1.0
  F  F32  1  0.159  0.725  0.254  1.0
  F  F33  1  0.275  0.841  0.746  1.0
  F  F34  1  0.366  0.443  0.690  1.0
  F  F35  1  0.910  0.226  0.254  1.0
[/CIF]
.