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Results for “As-F-H-Li-O”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAsH6(OF2)3 by Materials Project

Li(H2O)3AsF6 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two AsF6 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the Li(H2O)3 ribbon, Li1+ is bonded to six equivalent O2- atoms to form face-sharing LiO6 octahedra. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAsH2OF6 by Materials Project

LiAsH2OF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. Both Li–O bond lengths are 2.17 Å. All Li–F bond lengths are 2.07 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one As5+ atom.

36 MATERIALS SCIENCE↗