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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3As by Materials Project

Li3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.53 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.62 Å) and three longer (2.84 Å) Li–As bond lengths. As3- is bonded in a 5-coordinate geometry to eleven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAs by Materials Project

LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAs3 by Materials Project

LiAs3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to eleven As+0.33- atoms. There are a spread of Li–As bond distances ranging from 2.43–3.13 Å. There are two inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a 10-coordinate geometry to four equivalent Li1+ and six As+0.33- atoms. There are three shorter (2.80 Å) and three longer (2.99 Å) As–As bond lengths. In the second As+0.33- site, As+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent As+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3As by Materials Project

Li3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form face-sharing LiAs6 octahedra. All Li–As bond lengths are 3.08 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.58 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four equivalent As3- atoms. The Li–Li bond length is 2.46 Å. There are a spread of Li–As bond distances ranging from 2.57–2.91 Å. As3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms.

36 MATERIALS SCIENCE↗