Materials Data on Li3V2F9 by Materials Project
Li3V2F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent VF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.98–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Li–F bond distances ranging from 1.96–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six VF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent VF6 octahedra, edges with three equivalent VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Li–F bond distances ranging from 1.96–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six VF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–F bond distances ranging from 2.04–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with six VF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with nine LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of V–F bond distances ranging from 1.93–2.07 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form distorted VF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–F bond distances ranging from 1.94–2.05 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of V–F bond distances ranging from 1.94–2.04 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with nine LiF6 octahedra and a faceface with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of V–F bond distances ranging from 1.91–2.10 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms.