DOE OSTI2020
Li7VGeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three GeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three GeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.94 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the twelfth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eleven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eleven LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge trigonal pyramids that share corners with six OLi3Ge tetrahedra and edges with two OLi3V tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with six OLi3V tetrahedra and corners with two equivalent OLi3Ge trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing OLi3V tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing OLi3V tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V tetrahedra that share corners with seven OLi3V tetrahedra, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3Ge trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with seven OLi3V tetrahedra, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3Ge trigonal pyramid. In the seventh O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with six OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with two equivalent OLi3Ge trigonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge trigonal pyramids that share corners with four OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and edges with two OLi3V tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form corner-sharing OLi4Ge trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form distorted OLi3Ge tetrahedra that share corners with two OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with two equivalent OLi3Ge trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom.