Materials Data on Ce3MgAlS7 by Materials Project

Abstract

MgCe3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form face-sharing MgS6 octahedra. There are three shorter (2.57 Å) and three longer (2.62 Å) Mg–S bond lengths. Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent Ce3+ atoms.