LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(2), and one O(7) atom. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. In the second H site, H(2) is bonded in a distorted linear geometry to one O(10) and one O(8) atom. There are ten 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(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Ba(1), one V(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ba(1), one V(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(3), and one H(2) atom.
LiBaV2Ni3(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ba(1), one O(1), one O(2), and one O(7) atom. The Li(1)-Ba(1) bond length is 3.02 Å. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(7) bond length is 1.89 Å. Ba(1) is bonded in a 10-coordinate geometry to one Li(1), one O(1), one O(2), one O(3), one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. The Ba(1)-O(1) bond length is 3.19 Å. The Ba(1)-O(2) bond length is 3.21 Å. The Ba(1)-O(3) bond length is 2.76 Å. The Ba(1)-O(4) bond length is 2.76 Å. The Ba(1)-O(5) bond length is 2.70 Å. The Ba(1)-O(6) bond length is 3.09 Å. The Ba(1)-O(8) bond length is 2.68 Å. There is one shorter (3.25 Å) and one longer (3.26 Å) Ba(1)-O(7) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. The V(1)-O(1) bond length is 1.86 Å. The V(1)-O(2) bond length is 1.86 Å. The V(1)-O(5) bond length is 1.85 Å. The V(1)-O(8) bond length is 1.77 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form VO4 tetrahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-57°. The V(2)-O(3) bond length is 1.77 Å. The V(2)-O(4) bond length is 1.77 Å. The V(2)-O(6) bond length is 1.75 Å. The V(2)-O(7) bond length is 1.73 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form distorted NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The Ni(1)-O(1) bond length is 2.13 Å. The Ni(1)-O(10) bond length is 1.97 Å. The Ni(1)-O(2) bond length is 2.13 Å. The Ni(1)-O(3) bond length is 2.11 Å. The Ni(1)-O(4) bond length is 2.10 Å. The Ni(1)-O(9) bond length is 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The Ni(2)-O(1) bond length is 2.13 Å. The Ni(2)-O(10) bond length is 1.98 Å. The Ni(2)-O(3) bond length is 2.17 Å. The Ni(2)-O(5) bond length is 2.10 Å. The Ni(2)-O(6) bond length is 2.22 Å. The Ni(2)-O(9) bond length is 2.01 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(2), one O(4), one O(5), one O(6), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The Ni(3)-O(10) bond length is 1.98 Å. The Ni(3)-O(2) bond length is 2.13 Å. The Ni(3)-O(4) bond length is 2.17 Å. The Ni(3)-O(5) bond length is 2.10 Å. The Ni(3)-O(6) bond length is 2.22 Å. The Ni(3)-O(9) bond length is 2.01 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(9) atom. The H(1)-O(9) bond length is 0.99 Å. In the second H site, H(2) is bonded in a distorted linear geometry to one O(10) and one O(8) atom. The H(2)-O(10) bond length is 1.01 Å. The H(2)-O(8) bond length is 1.59 Å. There are ten 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(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Ba(1), one V(1), one Ni(1), and one Ni(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ba(1), one V(2), one Ni(1), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Ba(1), one V(1), one Ni(2), and one Ni(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ba(1), one V(2), one Ni(2), and one Ni(3) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Li(1), two equivalent Ba(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Ba(1), one V(1), and one H(2) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ni(1), one Ni(2), one Ni(3), and one H(1) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Ni(1), one Ni(2), one Ni(3), and one H(2) atom.