Materials Data on La3MnS5 by Materials Project

Abstract

La3MnS5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La+2.67+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.04 Å. Mn2+ is bonded to six equivalent S2- atoms to form face-sharing MnS6 octahedra. All Mn–S bond lengths are 2.62 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La+2.67+ and two equivalent Mn2+ atoms to form distorted SLa3Mn2 trigonal bipyramids that share corners with four equivalent SLa6 octahedra, corners with ten equivalent SLa3Mn2 trigonal bipyramids, edges with four equivalent SLa6 octahedra, and faces with two equivalent SLa3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. In the second S2- site, S2- is bonded to six equivalent La+2.67+ atoms to form distorted SLa6 octahedra that share corners with six equivalent SLa6 octahedra, corners with six equivalent SLa3Mn2 trigonal bipyramids, edges with three equivalent SLa6 octahedra, edges with six equivalent SLa3Mn2 trigonal bipyramids, and faces with two equivalent SLa6 octahedra. The corner-sharing octahedral tilt angles are 32°.