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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMnAs by Materials Project

LiMnAs is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent MnAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.57 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with four equivalent MnAs4 tetrahedra. All Mn–As bond lengths are 2.41 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11MnAs6 by Materials Project

Li11MnAs6 is Fluorite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with three equivalent MnAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.56–2.75 Å. In the second Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.74 Å. In the third Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.59 Å. In the fourth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.76 Å) Li–As bond lengths. In the fifth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share a cornercorner with one MnAs4 tetrahedra, corners with fifteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.54–2.86 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.60 Å) Li–As bond lengths. In the seventh Li1+ site, Li1+ is bonded to four As+2.17- atoms to form LiAs4 tetrahedra that share corners with two equivalent MnAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one MnAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.85 Å) Li–As bond lengths. Mn2+ is bonded to four As+2.17- atoms to form MnAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Mn–As bond lengths. There are three inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom. In the second As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the third As+2.17- site, As+2.17- is bonded in a body-centered cubic geometry to seven Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnAs by Materials Project

LiMnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.60 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent MnAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Mn–As bond lengths are 2.60 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAs2 by Materials Project

Li3MnAs2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight LiAs4 tetrahedra, corners with eight equivalent MnAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, edges with two equivalent MnAs4 tetrahedra, and edges with four equivalent LiAs4 tetrahedra. All Li–As bond lengths are 2.66 Å. In the third Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent LiAs4 tetrahedra, and edges with four equivalent MnAs4 tetrahedra. All Li–As bond lengths are 2.53 Å. Mn3+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. All Mn–As bond lengths are 2.53 Å. As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnAs2 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↗