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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiV2OF7 by Materials Project

LiV2OF7 crystallizes in the monoclinic Pc 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 1.93–2.34 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and four F1- atoms to form corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.81–1.91 Å. In the second V4+ site, V4+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing VOF4 trigonal bipyramids. The V–O bond length is 1.80 Å. There are a spread of V–F bond distances ranging from 1.79–2.06 Å. O2- is bonded in a bent 150 degrees geometry to two V4+ atoms. There are seven 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 distorted bent 120 degrees geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV2OF7 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

Materials Data on LiV2OF7 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

Materials Data on LiV2OF7 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

Materials Data on LiV3OF11 by Materials Project

LiV2OF7VF4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one LiV2OF7 sheet oriented in the (0, 0, 1) direction and one VF4 sheet oriented in the (0, 0, 1) direction. In the LiV2OF7 sheet, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.32 Å) and one longer (2.44 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.89–2.18 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There is one shorter (1.81 Å) and one longer (1.90 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.76–2.16 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V4+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. 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 single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. In the VF4 sheet, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–F bond distances ranging from 1.76–1.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V4+ atoms. 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 single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.

36 MATERIALS SCIENCE↗