Materials Data on Ce3TiAlS7 by Materials Project

Abstract

Ce3TiAlS7 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 2.86–3.00 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 2.85–3.00 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 2.88–3.02 Å. Ti2+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Ti–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 2.24–2.27 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. In the second S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. In the third S2- site, S2- is bonded to three Ce3+ and two equivalent Ti2+ atoms to form distorted SCe3Ti2 square pyramids that share corners with two equivalent SCe3Ti2 square pyramids, corners with three equivalent SCe3Al tetrahedra, edges with four SCe3Ti2 square pyramids, and faces with two SCe3Ti2 square pyramids. 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.