Materials Data on La3ScBeS7 by Materials Project

Abstract

BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ 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 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.