LiBa2V2(Si2O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2) and four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(6), four equivalent O(1), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(5), two equivalent O(7), and four equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2) and two equivalent Si(2) atoms.
LiBa2V2(Si2O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one Ba(2) and four equivalent O(1) atoms. The Li(1)-Ba(2) bond length is 2.82 Å. All Li(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(4), two equivalent O(6), four equivalent O(1), and four equivalent O(2) atoms. The Ba(1)-O(4) bond length is 3.42 Å. Both Ba(1)-O(6) bond lengths are 3.02 Å. All Ba(1)-O(1) bond lengths are 2.89 Å. All Ba(1)-O(2) bond lengths are 3.05 Å. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(5), two equivalent O(7), and four equivalent O(2) atoms. The Ba(2)-O(5) bond length is 2.39 Å. Both Ba(2)-O(7) bond lengths are 2.83 Å. All Ba(2)-O(2) bond lengths are 2.70 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(2) atoms. The V(1)-O(4) bond length is 1.63 Å. All V(1)-O(2) bond lengths are 2.06 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(5) and four equivalent O(1) atoms. The V(2)-O(5) bond length is 1.78 Å. All V(2)-O(1) bond lengths are 2.11 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(6), and two equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. The Si(1)-O(3) bond length is 1.61 Å. The Si(1)-O(6) bond length is 1.65 Å. Both Si(1)-O(1) bond lengths are 1.63 Å. In the second Si site, Si(2) is bonded to one O(3), one O(7), and two equivalent O(2) atoms to form corner-sharing SiO4 tetrahedra. The Si(2)-O(3) bond length is 1.61 Å. The Si(2)-O(7) bond length is 1.71 Å. Both Si(2)-O(2) bond lengths are 1.64 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one Ba(1) and one V(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Ba(2) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Si(1) atoms. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(2) and two equivalent Si(2) atoms.