Materials Data on Mn3FeAs4 by Materials Project

Abstract

Mn3FeAs4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six As+2.50- atoms to form distorted MnAs6 octahedra that share corners with four equivalent FeAs6 octahedra, corners with eight equivalent MnAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent FeAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mn–As bond distances ranging from 2.35–2.52 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six As+2.50- atoms to form distorted MnAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent MnAs6 octahedra, edges with four equivalent FeAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mn–As bond distances ranging from 2.36–2.57 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six As+2.50- atoms to form distorted MnAs6 octahedra that share corners with four equivalent MnAs6 octahedra, corners with eight equivalent FeAs6 octahedra, edges with six MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Mn–As bond distances ranging from 2.39–2.64 Å. Fe3+ is bonded to six As+2.50- atoms to form distorted FeAs6 octahedra that share corners with twelve MnAs6 octahedra, edges with two equivalent FeAs6 octahedra, edges with four equivalent MnAs6 octahedra, and faces with two equivalent MnAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Fe–As bond distances ranging from 2.34–2.54 Å. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to five Mn+2.33+ and one Fe3+ atom. In the second As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to five Mn+2.33+ and one Fe3+ atom. In the third As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to four Mn+2.33+ and two equivalent Fe3+ atoms. In the fourth As+2.50- site, As+2.50- is bonded in a 6-coordinate geometry to four Mn+2.33+ and two equivalent Fe3+ atoms.