LiBa2V2(Si2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(7), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(8), and two equivalent O(10) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(4), and one O(7) atom. In the second V site, V(2) is bonded to one O(1), one O(11), one O(13), one O(3), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(11), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(13), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. There are fourteen 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 Ba(2), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), 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 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(3) and one Si(4) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Li(1), one Ba(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(2), and one V(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Si(1), and one Si(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom.
LiBa2V2(Si2O7)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.51 Å. The Li(1)-O(5) bond length is 2.11 Å. The Li(1)-O(7) bond length is 1.95 Å. The Li(1)-O(8) bond length is 1.83 Å. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(7), and two equivalent O(9) atoms. The Ba(1)-O(1) bond length is 2.76 Å. The Ba(1)-O(11) bond length is 2.83 Å. The Ba(1)-O(12) bond length is 2.97 Å. The Ba(1)-O(13) bond length is 2.74 Å. The Ba(1)-O(14) bond length is 2.98 Å. The Ba(1)-O(2) bond length is 3.04 Å. The Ba(1)-O(3) bond length is 2.77 Å. The Ba(1)-O(4) bond length is 2.97 Å. The Ba(1)-O(7) bond length is 3.23 Å. There is one shorter (2.95 Å) and one longer (3.01 Å) Ba(1)-O(9) bond length. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(1), one O(11), one O(12), one O(13), one O(14), one O(2), one O(3), one O(4), one O(8), and two equivalent O(10) atoms. The Ba(2)-O(1) bond length is 3.33 Å. The Ba(2)-O(11) bond length is 3.04 Å. The Ba(2)-O(12) bond length is 2.78 Å. The Ba(2)-O(13) bond length is 2.93 Å. The Ba(2)-O(14) bond length is 2.79 Å. The Ba(2)-O(2) bond length is 2.82 Å. The Ba(2)-O(3) bond length is 3.03 Å. The Ba(2)-O(4) bond length is 2.76 Å. The Ba(2)-O(8) bond length is 2.92 Å. Both Ba(2)-O(10) bond lengths are 2.96 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(12), one O(14), one O(2), one O(4), and one O(7) atom. The V(1)-O(12) bond length is 2.06 Å. The V(1)-O(14) bond length is 1.99 Å. The V(1)-O(2) bond length is 2.04 Å. The V(1)-O(4) bond length is 2.02 Å. The V(1)-O(7) bond length is 1.65 Å. In the second V site, V(2) is bonded to one O(1), one O(11), one O(13), one O(3), and one O(8) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(3)O4 tetrahedra. The V(2)-O(1) bond length is 2.19 Å. The V(2)-O(11) bond length is 2.08 Å. The V(2)-O(13) bond length is 2.05 Å. The V(2)-O(3) bond length is 2.05 Å. The V(2)-O(8) bond length is 1.81 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(11), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The Si(1)-O(1) bond length is 1.62 Å. The Si(1)-O(11) bond length is 1.61 Å. The Si(1)-O(5) bond length is 1.64 Å. The Si(1)-O(9) bond length is 1.67 Å. In the second Si site, Si(2) is bonded to one O(10), one O(12), one O(2), and one O(5) atom to form corner-sharing SiO4 tetrahedra. The Si(2)-O(10) bond length is 1.68 Å. The Si(2)-O(12) bond length is 1.63 Å. The Si(2)-O(2) bond length is 1.65 Å. The Si(2)-O(5) bond length is 1.62 Å. In the third Si site, Si(3) is bonded to one O(13), one O(3), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent V(2)O5 trigonal bipyramids. The Si(3)-O(13) bond length is 1.62 Å. The Si(3)-O(3) bond length is 1.62 Å. The Si(3)-O(6) bond length is 1.63 Å. The Si(3)-O(9) bond length is 1.68 Å. In the fourth Si site, Si(4) is bonded to one O(10), one O(14), one O(4), and one O(6) atom to form corner-sharing SiO4 tetrahedra. The Si(4)-O(10) bond length is 1.69 Å. The Si(4)-O(14) bond length is 1.64 Å. The Si(4)-O(4) bond length is 1.64 Å. The Si(4)-O(6) bond length is 1.61 Å. There are fourteen 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 Ba(2), one V(2), and one Si(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), 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 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Li(1), one Si(1), and one Si(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(3) and one Si(4) atom. In the seventh O site, O(7) is bonded in a water-like geometry to one Li(1), one Ba(1), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Li(1), one Ba(2), and one V(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Ba(1), one Si(1), and one Si(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to two equivalent Ba(2), one Si(2), and one Si(4) atom. In the eleventh O site, O(11) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(1) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one V(2), and one Si(3) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one V(1), and one Si(4) atom.