The compound described by Ba2Cu(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   6.916
_cell_angle_alpha   75.553
_cell_angle_beta   75.553
_cell_angle_gamma   45.603
_symmetry_Int_Tables_number   1
_cell_volume   209.484
_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  0.174  0.174  0.785  1.0
  Ba  Ba1  1  0.826  0.826  0.215  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.133  0.133  0.299  1.0
  P  P4  1  0.867  0.867  0.701  1.0
  O  O5  1  0.122  0.635  0.563  1.0
  O  O6  1  0.365  0.878  0.437  1.0
  O  O7  1  0.878  0.365  0.437  1.0
  O  O8  1  0.635  0.122  0.563  1.0
  O  O9  1  0.254  0.254  0.159  1.0
  O  O10  1  0.953  0.953  0.823  1.0
  O  O11  1  0.047  0.047  0.177  1.0
  O  O12  1  0.746  0.746  0.841  1.0
[/CIF]
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The compound described by Ba2Cu(PO4)2 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(2), and four equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. P(1) is bonded in a tetrahedral geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Cu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.636
_cell_length_b   6.636
_cell_length_c   6.916
_cell_angle_alpha   75.553
_cell_angle_beta   75.553
_cell_angle_gamma   45.603
_symmetry_Int_Tables_number   1
_cell_volume   209.484
_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  0.174  0.174  0.785  1.0
  Ba  Ba1  1  0.826  0.826  0.215  1.0
  Cu  Cu2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.133  0.133  0.299  1.0
  P  P4  1  0.867  0.867  0.701  1.0
  O  O5  1  0.122  0.635  0.563  1.0
  O  O6  1  0.365  0.878  0.437  1.0
  O  O7  1  0.878  0.365  0.437  1.0
  O  O8  1  0.635  0.122  0.563  1.0
  O  O9  1  0.254  0.254  0.159  1.0
  O  O10  1  0.953  0.953  0.823  1.0
  O  O11  1  0.047  0.047  0.177  1.0
  O  O12  1  0.746  0.746  0.841  1.0
[/CIF]
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