Results for “LiVF5” | Engineering Papers

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent VF7 pentagonal bipyramids, and edges with two equivalent VF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–F bond distances ranging from 1.98–2.17 Å. V4+ is bonded to seven F1- atoms to form distorted VF7 pentagonal bipyramids that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–30°. There are a spread of V–F bond distances ranging from 1.84–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Li–F bond distances ranging from 1.91–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of V–F bond distances ranging from 1.85–1.93 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–F bond distances ranging from 1.83–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.33 Å. V4+ is bonded to seven F1- atoms to form edge-sharing VF7 pentagonal bipyramids. There are a spread of V–F bond distances ranging from 1.84–2.09 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent VF6 octahedra and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Li–F bond distances ranging from 1.89–2.20 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.81–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.06 Å. V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of V–F bond distances ranging from 1.83–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the triclinic P1 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 four VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVF5 by Materials Project

LiVF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent VF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of Li–F bond distances ranging from 1.92–2.28 Å. V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with five equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of V–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020