The structure described by BaBe2(PO4)2 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Be(1)O4 tetrahedra, and edges with six equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1) and three equivalent O(2) atoms to form BeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Be(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Be(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaBe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   7.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.556
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Be  Be1  1  0.667  0.333  0.298  1.0
  Be  Be2  1  0.333  0.667  0.702  1.0
  P  P3  1  0.333  0.667  0.292  1.0
  P  P4  1  0.667  0.333  0.708  1.0
  O  O5  1  0.667  0.333  0.508  1.0
  O  O6  1  0.333  0.667  0.492  1.0
  O  O7  1  0.496  0.992  0.212  1.0
  O  O8  1  0.008  0.504  0.212  1.0
  O  O9  1  0.496  0.504  0.212  1.0
  O  O10  1  0.504  0.008  0.788  1.0
  O  O11  1  0.992  0.496  0.788  1.0
  O  O12  1  0.504  0.496  0.788  1.0
[/CIF]
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The structure described by BaBe2(PO4)2 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded to twelve equivalent O(2) atoms to form BaO12 cuboctahedra that share edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent Be(1)O4 tetrahedra, and edges with six equivalent P(1)O4 tetrahedra. Be(1) is bonded to one O(1) and three equivalent O(2) atoms to form BeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1) and three equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Be(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Be(1) and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Be(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaBe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.109
_cell_length_b   5.109
_cell_length_c   7.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   169.556
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Be  Be1  1  0.667  0.333  0.298  1.0
  Be  Be2  1  0.333  0.667  0.702  1.0
  P  P3  1  0.333  0.667  0.292  1.0
  P  P4  1  0.667  0.333  0.708  1.0
  O  O5  1  0.667  0.333  0.508  1.0
  O  O6  1  0.333  0.667  0.492  1.0
  O  O7  1  0.496  0.992  0.212  1.0
  O  O8  1  0.008  0.504  0.212  1.0
  O  O9  1  0.496  0.504  0.212  1.0
  O  O10  1  0.504  0.008  0.788  1.0
  O  O11  1  0.992  0.496  0.788  1.0
  O  O12  1  0.504  0.496  0.788  1.0
[/CIF]
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