The compound described by Ba2CuP2O9 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second O site, O(5) is bonded in an L-shaped geometry to two equivalent Ba(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.488
_cell_length_b   8.488
_cell_length_c   12.685
_cell_angle_alpha   59.069
_cell_angle_beta   59.069
_cell_angle_gamma   34.952
_symmetry_Int_Tables_number   1
_cell_volume   441.052
_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
  Ba  Ba0  1  0.840  0.367  0.312  1.0
  Ba  Ba1  1  0.633  0.160  0.188  1.0
  Ba  Ba2  1  0.160  0.633  0.688  1.0
  Ba  Ba3  1  0.367  0.840  0.812  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  P  P6  1  0.615  0.086  0.529  1.0
  P  P7  1  0.914  0.385  0.971  1.0
  P  P8  1  0.385  0.914  0.471  1.0
  P  P9  1  0.086  0.615  0.029  1.0
  O  O10  1  0.781  0.774  0.593  1.0
  O  O11  1  0.226  0.219  0.907  1.0
  O  O12  1  0.219  0.226  0.407  1.0
  O  O13  1  0.774  0.781  0.093  1.0
  O  O14  1  0.296  0.276  0.580  1.0
  O  O15  1  0.724  0.704  0.920  1.0
  O  O16  1  0.704  0.724  0.420  1.0
  O  O17  1  0.276  0.296  0.080  1.0
  O  O18  1  0.680  0.158  0.580  1.0
  O  O19  1  0.842  0.320  0.920  1.0
  O  O20  1  0.320  0.842  0.420  1.0
  O  O21  1  0.158  0.680  0.080  1.0
  O  O22  1  0.698  0.122  0.387  1.0
  O  O23  1  0.878  0.302  0.113  1.0
  O  O24  1  0.302  0.878  0.613  1.0
  O  O25  1  0.122  0.698  0.887  1.0
  O  O26  1  0.677  0.323  0.750  1.0
  O  O27  1  0.323  0.677  0.250  1.0
[/CIF]
.
The compound described by Ba2CuP2O9 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(1) atom. In the second O site, O(5) is bonded in an L-shaped geometry to two equivalent Ba(1) atoms. In the third O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fourth O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Cu(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2CuP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.488
_cell_length_b   8.488
_cell_length_c   12.685
_cell_angle_alpha   59.069
_cell_angle_beta   59.069
_cell_angle_gamma   34.952
_symmetry_Int_Tables_number   1
_cell_volume   441.052
_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
  Ba  Ba0  1  0.840  0.367  0.312  1.0
  Ba  Ba1  1  0.633  0.160  0.188  1.0
  Ba  Ba2  1  0.160  0.633  0.688  1.0
  Ba  Ba3  1  0.367  0.840  0.812  1.0
  Cu  Cu4  1  0.000  0.500  0.500  1.0
  Cu  Cu5  1  0.500  0.000  0.000  1.0
  P  P6  1  0.615  0.086  0.529  1.0
  P  P7  1  0.914  0.385  0.971  1.0
  P  P8  1  0.385  0.914  0.471  1.0
  P  P9  1  0.086  0.615  0.029  1.0
  O  O10  1  0.781  0.774  0.593  1.0
  O  O11  1  0.226  0.219  0.907  1.0
  O  O12  1  0.219  0.226  0.407  1.0
  O  O13  1  0.774  0.781  0.093  1.0
  O  O14  1  0.296  0.276  0.580  1.0
  O  O15  1  0.724  0.704  0.920  1.0
  O  O16  1  0.704  0.724  0.420  1.0
  O  O17  1  0.276  0.296  0.080  1.0
  O  O18  1  0.680  0.158  0.580  1.0
  O  O19  1  0.842  0.320  0.920  1.0
  O  O20  1  0.320  0.842  0.420  1.0
  O  O21  1  0.158  0.680  0.080  1.0
  O  O22  1  0.698  0.122  0.387  1.0
  O  O23  1  0.878  0.302  0.113  1.0
  O  O24  1  0.302  0.878  0.613  1.0
  O  O25  1  0.122  0.698  0.887  1.0
  O  O26  1  0.677  0.323  0.750  1.0
  O  O27  1  0.323  0.677  0.250  1.0
[/CIF]
.