Materials Data on Ce3AsS3 by Materials Project

Abstract

Ce3AsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.95 Å) and one longer (3.05 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. There are one shorter (2.93 Å) and one longer (2.95 Å) Ce–As bond lengths. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. In the third Ce3+ site, Ce3+ is bonded to two equivalent As3- and six S2- atoms to form a mixture of distorted corner, edge, and face-sharing CeAs2S6 hexagonal bipyramids. Both Ce–As bond lengths are 3.04 Å. There are a spread of Ce–S bond distances ranging from 2.87–3.05 Å. As3- is bonded to six Ce3+ atoms to form distorted AsCe6 octahedra that share corners with two equivalent AsCe6 octahedra, corners with thirteen SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, and faces with five SCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent AsCe6 octahedra, corners with twelve SCe6 octahedra, edges with six SCe6 octahedra, faces with two SCe6 octahedra, and faces with three equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the third S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with five equivalent AsCe6 octahedra, corners with ten SCe6 octahedra, edges with two equivalent AsCe6 octahedra, edges with four SCe6 octahedra, a faceface with one AsCe6 octahedra, and faces with four SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.