Materials Data on CeErS3 by Materials Project

Abstract

ErCeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.62–2.77 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.73–2.81 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. 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 2.86–3.01 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.83–3.07 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four equivalent SCe2Er2 tetrahedra, corners with four SCeEr3 trigonal pyramids, edges with three SCe2Er3 square pyramids, edges with four SCe3Er2 trigonal bipyramids, and an edgeedge with one SCeEr3 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and three Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with four equivalent SCe2Er3 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, an edgeedge with one SCe2Er2 tetrahedra, and edges with five SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, and edges with three SCe3Er2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, an edgeedge with one SCe3Er2 trigonal bipyramid, and edges with three equivalent SCe2Er2 trigonal pyramids. In the sixth S2- site, S2- is bonded to two Er3+ and two equivalent Ce3+ atoms to form SCe2Er2 tetrahedra that share corners with six SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with six SCe3Er2 trigonal bipyramids, corners with four SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, and an edgeedge with one SCe3Er2 trigonal bipyramid. In the seventh S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe4Er square pyramids, corners with four equivalent SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, an edgeedge with one SCe4Er square pyramid, edges with five SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to one Er3+ and four Ce3+ atoms to form distorted SCe4Er square pyramids that share corners with three equivalent SCe2Er2 tetrahedra, corners with four SCe3Er2 trigonal bipyramids, corners with two equivalent SCe2Er2 trigonal pyramids, edges with two equivalent SCe4Er square pyramids, an edgeedge with one SCe2Er2 tetrahedra, edges with four SCe3Er2 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Er3+ and two Ce3+ atoms to form distorted SCe2Er2 trigonal pyramids that share corners with four SCe2Er3 square pyramids, corners with two equivalent SCe2Er2 tetrahedra, corners with five SCe3Er2 trigonal bipyramids, corners with three SCeEr3 trigonal pyramids, and edges with three equivalent SCe2Er3 square pyramids.