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DOE OSTI2020

Materials Data on Li2V2F7 by Materials Project

Li2V2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with seven LiF4 tetrahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–F bond distances ranging from 2.05–2.21 Å. In the second V+2.50+ site, V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with four LiF4 tetrahedra, and edges with three VF6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of V–F bond distances ranging from 1.88–2.09 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+2.50+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V+2.50+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three V+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V2F7 by Materials Project

Li2V2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent VF7 pentagonal bipyramids and an edgeedge with one VF7 pentagonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.64 Å. There are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one LiF4 trigonal pyramid. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V+2.50+ site, V+2.50+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of V–F bond distances ranging from 2.08–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two V+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V2F7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020