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.
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. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(4) bond length is 1.85 Å. 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. The Ba(1)-O(4) bond length is 2.97 Å. The Ba(1)-O(7) bond length is 3.07 Å. The Ba(1)-O(8) bond length is 2.76 Å. There is one shorter (2.69 Å) and one longer (3.07 Å) Ba(1)-O(2) bond length. There is one shorter (2.79 Å) and one longer (2.85 Å) Ba(1)-O(3) bond length. There is one shorter (2.96 Å) and one longer (3.02 Å) Ba(1)-O(9) bond length. 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. The Ba(2)-O(2) bond length is 3.22 Å. The Ba(2)-O(3) bond length is 2.79 Å. The Ba(2)-O(4) bond length is 2.91 Å. The Ba(2)-O(6) bond length is 3.27 Å. There is one shorter (2.97 Å) and one longer (3.04 Å) Ba(2)-O(5) bond length. There is one shorter (2.64 Å) and one longer (3.12 Å) Ba(2)-O(7) bond length. There is one shorter (2.80 Å) and one longer (2.84 Å) Ba(2)-O(8) bond length. 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. The V(1)-O(1) bond length is 2.04 Å. The V(1)-O(4) bond length is 1.84 Å. The V(1)-O(5) bond length is 2.09 Å. The V(1)-O(6) bond length is 2.01 Å. The V(1)-O(9) bond length is 2.10 Å. 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. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.54 Å. The P(1)-O(8) bond length is 1.59 Å. 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. The P(2)-O(1) bond length is 1.59 Å. The P(2)-O(2) bond length is 1.54 Å. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(9) bond length is 1.56 Å. 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.