Materials Data on Mn4As3 by Materials Project

Abstract

Mn4As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with six equivalent MnAs5 square pyramids, corners with two equivalent MnAs5 trigonal bipyramids, edges with four equivalent MnAs6 octahedra, edges with three equivalent MnAs5 trigonal bipyramids, a faceface with one MnAs6 octahedra, and a faceface with one MnAs5 square pyramid. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–As bond distances ranging from 2.46–2.57 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five As3- atoms to form MnAs5 trigonal bipyramids that share corners with four MnAs6 octahedra, corners with six equivalent MnAs5 square pyramids, edges with three equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, and edges with four equivalent MnAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Mn–As bond distances ranging from 2.46–2.56 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five As3- atoms to form MnAs5 square pyramids that share corners with six equivalent MnAs6 octahedra, corners with six equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with two equivalent MnAs5 square pyramids, edges with two equivalent MnAs5 trigonal bipyramids, and a faceface with one MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–As bond distances ranging from 2.46–2.49 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded in a square co-planar geometry to four As3- atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Mn–As bond lengths. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six As3- atoms to form MnAs6 octahedra that share corners with eight equivalent MnAs6 octahedra, corners with four equivalent MnAs5 trigonal bipyramids, edges with two equivalent MnAs6 octahedra, edges with four equivalent MnAs5 square pyramids, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.50 Å) and four longer (2.56 Å) Mn–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to seven Mn+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to eight Mn+2.25+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Mn+2.25+ atoms.