The material structure described by LiBa2VP2O9 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a water-like geometry to one O(1) and one O(4) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(9) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the third O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), one Ba(2), and one V(1) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one V(1), and one P(1) atom. In the ninth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiVP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.526
_cell_length_b   9.526
_cell_length_c   9.765
_cell_angle_alpha   70.934
_cell_angle_beta   70.934
_cell_angle_gamma   32.893
_symmetry_Int_Tables_number   1
_cell_volume   452.425
_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  0.709  0.691  0.422  1.0
  Ba  Ba1  1  0.691  0.709  0.922  1.0
  Ba  Ba2  1  0.376  0.358  0.586  1.0
  Ba  Ba3  1  0.358  0.376  0.086  1.0
  Li  Li4  1  0.600  0.484  0.312  1.0
  Li  Li5  1  0.484  0.600  0.812  1.0
  V  V6  1  0.976  0.088  0.999  1.0
  V  V7  1  0.088  0.976  0.499  1.0
  P  P8  1  0.929  0.873  0.326  1.0
  P  P9  1  0.873  0.929  0.826  1.0
  P  P10  1  0.195  0.130  0.675  1.0
  P  P11  1  0.130  0.195  0.175  1.0
  O  O12  1  0.967  0.212  0.308  1.0
  O  O13  1  0.973  0.414  0.702  1.0
  O  O14  1  0.974  0.473  0.151  1.0
  O  O15  1  0.636  0.429  0.984  1.0
  O  O16  1  0.928  0.926  0.462  1.0
  O  O17  1  0.926  0.928  0.962  1.0
  O  O18  1  0.872  0.076  0.692  1.0
  O  O19  1  0.429  0.636  0.484  1.0
  O  O20  1  0.645  0.083  0.306  1.0
  O  O21  1  0.591  0.092  0.852  1.0
  O  O22  1  0.473  0.974  0.651  1.0
  O  O23  1  0.414  0.973  0.202  1.0
  O  O24  1  0.212  0.967  0.808  1.0
  O  O25  1  0.152  0.123  0.537  1.0
  O  O26  1  0.123  0.152  0.037  1.0
  O  O27  1  0.092  0.591  0.352  1.0
  O  O28  1  0.083  0.645  0.806  1.0
  O  O29  1  0.076  0.872  0.192  1.0
[/CIF]
.
The material structure described by LiBa2VP2O9 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a water-like geometry to one O(1) and one O(4) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(2), one O(3), one O(4), one O(6), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. V(1) is bonded to one O(1), one O(4), one O(5), one O(6), and one O(9) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids. In the second P site, P(2) is bonded to one O(1), one O(2), one O(3), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids. There are nine inequivalent O sites. In the first O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the second O site, O(8) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one P(1) atom. In the third O site, O(9) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one V(1), and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the sixth O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(1), and one P(2) atom. In the seventh O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Ba(1), one Ba(2), and one V(1) atom. In the eighth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent Ba(2), one V(1), and one P(1) atom. In the ninth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(2), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiVP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.526
_cell_length_b   9.526
_cell_length_c   9.765
_cell_angle_alpha   70.934
_cell_angle_beta   70.934
_cell_angle_gamma   32.893
_symmetry_Int_Tables_number   1
_cell_volume   452.425
_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  0.709  0.691  0.422  1.0
  Ba  Ba1  1  0.691  0.709  0.922  1.0
  Ba  Ba2  1  0.376  0.358  0.586  1.0
  Ba  Ba3  1  0.358  0.376  0.086  1.0
  Li  Li4  1  0.600  0.484  0.312  1.0
  Li  Li5  1  0.484  0.600  0.812  1.0
  V  V6  1  0.976  0.088  0.999  1.0
  V  V7  1  0.088  0.976  0.499  1.0
  P  P8  1  0.929  0.873  0.326  1.0
  P  P9  1  0.873  0.929  0.826  1.0
  P  P10  1  0.195  0.130  0.675  1.0
  P  P11  1  0.130  0.195  0.175  1.0
  O  O12  1  0.967  0.212  0.308  1.0
  O  O13  1  0.973  0.414  0.702  1.0
  O  O14  1  0.974  0.473  0.151  1.0
  O  O15  1  0.636  0.429  0.984  1.0
  O  O16  1  0.928  0.926  0.462  1.0
  O  O17  1  0.926  0.928  0.962  1.0
  O  O18  1  0.872  0.076  0.692  1.0
  O  O19  1  0.429  0.636  0.484  1.0
  O  O20  1  0.645  0.083  0.306  1.0
  O  O21  1  0.591  0.092  0.852  1.0
  O  O22  1  0.473  0.974  0.651  1.0
  O  O23  1  0.414  0.973  0.202  1.0
  O  O24  1  0.212  0.967  0.808  1.0
  O  O25  1  0.152  0.123  0.537  1.0
  O  O26  1  0.123  0.152  0.037  1.0
  O  O27  1  0.092  0.591  0.352  1.0
  O  O28  1  0.083  0.645  0.806  1.0
  O  O29  1  0.076  0.872  0.192  1.0
[/CIF]
.