The material structure described by BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Co(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCo2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.404
_cell_length_c   8.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   206.197
_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
  Co  Co1  1  0.333  0.667  0.690  1.0
  Co  Co2  1  0.667  0.333  0.310  1.0
  P  P3  1  0.333  0.667  0.269  1.0
  P  P4  1  0.667  0.333  0.731  1.0
  O  O5  1  0.561  0.965  0.199  1.0
  O  O6  1  0.035  0.596  0.199  1.0
  O  O7  1  0.404  0.439  0.199  1.0
  O  O8  1  0.439  0.035  0.801  1.0
  O  O9  1  0.965  0.404  0.801  1.0
  O  O10  1  0.596  0.561  0.801  1.0
  O  O11  1  0.333  0.667  0.455  1.0
  O  O12  1  0.667  0.333  0.545  1.0
[/CIF]
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The material structure described by BaCo2(PO4)2 crystallizes in the trigonal P-3 space group. Ba(1) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Co(1)O4 tetrahedra and corners with six equivalent P(1)O4 tetrahedra. Co(1) is bonded to one O(2) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. P(1) is bonded to one O(2) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Ba(1)O6 octahedra and corners with four equivalent Co(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Co(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaCo2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.404
_cell_length_b   5.404
_cell_length_c   8.152
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   206.197
_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
  Co  Co1  1  0.333  0.667  0.690  1.0
  Co  Co2  1  0.667  0.333  0.310  1.0
  P  P3  1  0.333  0.667  0.269  1.0
  P  P4  1  0.667  0.333  0.731  1.0
  O  O5  1  0.561  0.965  0.199  1.0
  O  O6  1  0.035  0.596  0.199  1.0
  O  O7  1  0.404  0.439  0.199  1.0
  O  O8  1  0.439  0.035  0.801  1.0
  O  O9  1  0.965  0.404  0.801  1.0
  O  O10  1  0.596  0.561  0.801  1.0
  O  O11  1  0.333  0.667  0.455  1.0
  O  O12  1  0.667  0.333  0.545  1.0
[/CIF]
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