The material structure described by BaCoP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Co(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form CoO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Co(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Co(1), and one P(2) atom. is represented by the CIF file [CIF]
data_BaCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   7.512
_cell_length_c   7.685
_cell_angle_alpha   102.983
_cell_angle_beta   91.759
_cell_angle_gamma   93.915
_symmetry_Int_Tables_number   1
_cell_volume   301.693
_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  0.208  0.778  0.933  1.0
  Ba  Ba1  1  0.792  0.222  0.067  1.0
  Co  Co2  1  0.800  0.389  0.606  1.0
  Co  Co3  1  0.200  0.611  0.394  1.0
  P  P4  1  0.295  0.270  0.785  1.0
  P  P5  1  0.705  0.730  0.215  1.0
  P  P6  1  0.293  0.192  0.401  1.0
  P  P7  1  0.707  0.808  0.599  1.0
  O  O8  1  0.218  0.028  0.253  1.0
  O  O9  1  0.068  0.388  0.800  1.0
  O  O10  1  0.711  0.847  0.076  1.0
  O  O11  1  0.543  0.387  0.797  1.0
  O  O12  1  0.436  0.727  0.603  1.0
  O  O13  1  0.564  0.273  0.397  1.0
  O  O14  1  0.268  0.130  0.589  1.0
  O  O15  1  0.107  0.346  0.409  1.0
  O  O16  1  0.782  0.972  0.747  1.0
  O  O17  1  0.457  0.613  0.203  1.0
  O  O18  1  0.893  0.654  0.591  1.0
  O  O19  1  0.289  0.153  0.924  1.0
  O  O20  1  0.732  0.870  0.411  1.0
  O  O21  1  0.932  0.612  0.200  1.0
[/CIF]
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The material structure described by BaCoP2O7 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. Co(1) is bonded to one O(2), one O(4), one O(5), and two equivalent O(7) atoms to form CoO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent Co(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra and corners with three equivalent Co(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one P(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Co(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Co(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Co(1), and one P(2) atom. is represented by the CIF file [CIF]
data_BaCoP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   7.512
_cell_length_c   7.685
_cell_angle_alpha   102.983
_cell_angle_beta   91.759
_cell_angle_gamma   93.915
_symmetry_Int_Tables_number   1
_cell_volume   301.693
_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  0.208  0.778  0.933  1.0
  Ba  Ba1  1  0.792  0.222  0.067  1.0
  Co  Co2  1  0.800  0.389  0.606  1.0
  Co  Co3  1  0.200  0.611  0.394  1.0
  P  P4  1  0.295  0.270  0.785  1.0
  P  P5  1  0.705  0.730  0.215  1.0
  P  P6  1  0.293  0.192  0.401  1.0
  P  P7  1  0.707  0.808  0.599  1.0
  O  O8  1  0.218  0.028  0.253  1.0
  O  O9  1  0.068  0.388  0.800  1.0
  O  O10  1  0.711  0.847  0.076  1.0
  O  O11  1  0.543  0.387  0.797  1.0
  O  O12  1  0.436  0.727  0.603  1.0
  O  O13  1  0.564  0.273  0.397  1.0
  O  O14  1  0.268  0.130  0.589  1.0
  O  O15  1  0.107  0.346  0.409  1.0
  O  O16  1  0.782  0.972  0.747  1.0
  O  O17  1  0.457  0.613  0.203  1.0
  O  O18  1  0.893  0.654  0.591  1.0
  O  O19  1  0.289  0.153  0.924  1.0
  O  O20  1  0.732  0.870  0.411  1.0
  O  O21  1  0.932  0.612  0.200  1.0
[/CIF]
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