The compound described by BaBPO5 crystallizes in the trigonal P3_221 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. B(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaBPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.228
_cell_length_b   7.228
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   319.603
_cell_formula_units_Z   3
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  0.607  0.000  0.667  1.0
  Ba  Ba1  1  0.393  0.393  0.000  1.0
  Ba  Ba2  1  0.000  0.607  0.333  1.0
  B  B3  1  0.907  0.907  0.000  1.0
  B  B4  1  0.000  0.093  0.333  1.0
  B  B5  1  0.093  0.000  0.667  1.0
  P  P6  1  0.612  0.000  0.167  1.0
  P  P7  1  0.388  0.388  0.500  1.0
  P  P8  1  0.000  0.612  0.833  1.0
  O  O9  1  0.960  0.960  0.500  1.0
  O  O10  1  0.040  0.000  0.167  1.0
  O  O11  1  0.000  0.040  0.833  1.0
  O  O12  1  0.432  0.857  0.299  1.0
  O  O13  1  0.143  0.574  0.966  1.0
  O  O14  1  0.426  0.568  0.632  1.0
  O  O15  1  0.139  0.818  0.703  1.0
  O  O16  1  0.182  0.320  0.369  1.0
  O  O17  1  0.680  0.861  0.036  1.0
  O  O18  1  0.320  0.182  0.631  1.0
  O  O19  1  0.861  0.680  0.964  1.0
  O  O20  1  0.818  0.139  0.297  1.0
  O  O21  1  0.857  0.432  0.701  1.0
  O  O22  1  0.568  0.426  0.368  1.0
  O  O23  1  0.574  0.143  0.034  1.0
[/CIF]
.
The compound described by BaBPO5 crystallizes in the trigonal P3_221 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. B(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with two equivalent B(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1) and two equivalent B(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one B(1), and one P(1) atom. is represented by the CIF card [CIF]
data_BaBPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.228
_cell_length_b   7.228
_cell_length_c   7.063
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   319.603
_cell_formula_units_Z   3
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  0.607  0.000  0.667  1.0
  Ba  Ba1  1  0.393  0.393  0.000  1.0
  Ba  Ba2  1  0.000  0.607  0.333  1.0
  B  B3  1  0.907  0.907  0.000  1.0
  B  B4  1  0.000  0.093  0.333  1.0
  B  B5  1  0.093  0.000  0.667  1.0
  P  P6  1  0.612  0.000  0.167  1.0
  P  P7  1  0.388  0.388  0.500  1.0
  P  P8  1  0.000  0.612  0.833  1.0
  O  O9  1  0.960  0.960  0.500  1.0
  O  O10  1  0.040  0.000  0.167  1.0
  O  O11  1  0.000  0.040  0.833  1.0
  O  O12  1  0.432  0.857  0.299  1.0
  O  O13  1  0.143  0.574  0.966  1.0
  O  O14  1  0.426  0.568  0.632  1.0
  O  O15  1  0.139  0.818  0.703  1.0
  O  O16  1  0.182  0.320  0.369  1.0
  O  O17  1  0.680  0.861  0.036  1.0
  O  O18  1  0.320  0.182  0.631  1.0
  O  O19  1  0.861  0.680  0.964  1.0
  O  O20  1  0.818  0.139  0.297  1.0
  O  O21  1  0.857  0.432  0.701  1.0
  O  O22  1  0.568  0.426  0.368  1.0
  O  O23  1  0.574  0.143  0.034  1.0
[/CIF]
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