Materials Data on La3BeCrS7 by Materials Project

Abstract

BeLa3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.47 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. All Cr–S bond lengths are 2.44 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.