Materials Data on Li3MnAs2 by Materials Project

Abstract

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.