Materials Data on Ce3AlVS7 by Materials Project

Abstract

Ce3VAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.99 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–2.98 Å. V2+ is bonded to six S2- atoms to form face-sharing VS6 octahedra. There are two shorter (2.48 Å) and four longer (2.49 Å) V–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.21–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent V2+ atoms to form distorted SCe3V2 square pyramids that share corners with two equivalent SCe3V2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with two equivalent SCe3V2 square pyramids, and a faceface with one SCe3V2 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent V2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded to three Ce3+ and one Al3+ atom to form distorted corner-sharing SCe3Al tetrahedra.