The material described by NaBe4SbO7 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NaO6 octahedra that share corners with three equivalent Be(2)O4 tetrahedra and corners with nine equivalent Be(1)O4 tetrahedra. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra, corners with two equivalent Be(2)O4 tetrahedra, and corners with four equivalent Be(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the second Be site, Be(2) is bonded to one O(3) and three equivalent O(1) atoms to form BeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with six equivalent Be(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Sb(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(1), one Be(1), and one Be(2) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Be(1), and one Sb(1) atom to form ONaBe2Sb trigonal pyramids that share corners with two equivalent O(3)Be4 tetrahedra, corners with two equivalent O(2)NaBe2Sb trigonal pyramids, and edges with two equivalent O(2)NaBe2Sb trigonal pyramids. In the third O site, O(3) is bonded to one Be(2) and three equivalent Be(1) atoms to form corner-sharing OBe4 tetrahedra. is represented by the CIF file [CIF]
data_NaBe4SbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.752
_cell_length_b   5.752
_cell_length_c   9.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   267.785
_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
  Na  Na0  1  0.333  0.667  0.505  1.0
  Na  Na1  1  0.667  0.333  0.005  1.0
  Be  Be2  1  0.319  0.159  0.313  1.0
  Be  Be3  1  0.159  0.319  0.813  1.0
  Be  Be4  1  0.159  0.841  0.813  1.0
  Be  Be5  1  0.000  0.000  0.566  1.0
  Be  Be6  1  0.000  0.000  0.066  1.0
  Be  Be7  1  0.841  0.159  0.313  1.0
  Be  Be8  1  0.841  0.681  0.313  1.0
  Be  Be9  1  0.681  0.841  0.813  1.0
  Sb  Sb10  1  0.667  0.333  0.530  1.0
  Sb  Sb11  1  0.333  0.667  0.030  1.0
  O  O12  1  0.288  0.144  0.144  1.0
  O  O13  1  0.144  0.288  0.644  1.0
  O  O14  1  0.521  0.042  0.377  1.0
  O  O15  1  0.144  0.856  0.644  1.0
  O  O16  1  0.042  0.521  0.877  1.0
  O  O17  1  0.479  0.521  0.877  1.0
  O  O18  1  0.000  0.000  0.888  1.0
  O  O19  1  0.000  0.000  0.388  1.0
  O  O20  1  0.521  0.479  0.377  1.0
  O  O21  1  0.958  0.479  0.377  1.0
  O  O22  1  0.856  0.144  0.144  1.0
  O  O23  1  0.479  0.958  0.877  1.0
  O  O24  1  0.856  0.712  0.144  1.0
  O  O25  1  0.712  0.856  0.644  1.0
[/CIF]
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The material described by NaBe4SbO7 crystallizes in the hexagonal P6_3mc space group. Na(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NaO6 octahedra that share corners with three equivalent Be(2)O4 tetrahedra and corners with nine equivalent Be(1)O4 tetrahedra. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form BeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra, corners with two equivalent Be(2)O4 tetrahedra, and corners with four equivalent Be(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-62°. In the second Be site, Be(2) is bonded to one O(3) and three equivalent O(1) atoms to form BeO4 tetrahedra that share corners with three equivalent Na(1)O6 octahedra and corners with six equivalent Be(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. Sb(1) is bonded in a 3-coordinate geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Na(1), one Be(1), and one Be(2) atom. In the second O site, O(2) is bonded to one Na(1), two equivalent Be(1), and one Sb(1) atom to form ONaBe2Sb trigonal pyramids that share corners with two equivalent O(3)Be4 tetrahedra, corners with two equivalent O(2)NaBe2Sb trigonal pyramids, and edges with two equivalent O(2)NaBe2Sb trigonal pyramids. In the third O site, O(3) is bonded to one Be(2) and three equivalent Be(1) atoms to form corner-sharing OBe4 tetrahedra. is represented by the CIF file [CIF]
data_NaBe4SbO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.752
_cell_length_b   5.752
_cell_length_c   9.346
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   267.785
_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
  Na  Na0  1  0.333  0.667  0.505  1.0
  Na  Na1  1  0.667  0.333  0.005  1.0
  Be  Be2  1  0.319  0.159  0.313  1.0
  Be  Be3  1  0.159  0.319  0.813  1.0
  Be  Be4  1  0.159  0.841  0.813  1.0
  Be  Be5  1  0.000  0.000  0.566  1.0
  Be  Be6  1  0.000  0.000  0.066  1.0
  Be  Be7  1  0.841  0.159  0.313  1.0
  Be  Be8  1  0.841  0.681  0.313  1.0
  Be  Be9  1  0.681  0.841  0.813  1.0
  Sb  Sb10  1  0.667  0.333  0.530  1.0
  Sb  Sb11  1  0.333  0.667  0.030  1.0
  O  O12  1  0.288  0.144  0.144  1.0
  O  O13  1  0.144  0.288  0.644  1.0
  O  O14  1  0.521  0.042  0.377  1.0
  O  O15  1  0.144  0.856  0.644  1.0
  O  O16  1  0.042  0.521  0.877  1.0
  O  O17  1  0.479  0.521  0.877  1.0
  O  O18  1  0.000  0.000  0.888  1.0
  O  O19  1  0.000  0.000  0.388  1.0
  O  O20  1  0.521  0.479  0.377  1.0
  O  O21  1  0.958  0.479  0.377  1.0
  O  O22  1  0.856  0.144  0.144  1.0
  O  O23  1  0.479  0.958  0.877  1.0
  O  O24  1  0.856  0.712  0.144  1.0
  O  O25  1  0.712  0.856  0.644  1.0
[/CIF]
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