Materials Data on CeTmS3 by Materials Project

Abstract

CeTmS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent TmS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Tm–S bond distances ranging from 2.71–2.80 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with two equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tm–S bond distances ranging from 2.63–2.77 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Tm–S bond distances ranging from 2.61–2.75 Å. There are three inequivalent Ce3+ sites. In the first 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 2.83–3.01 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 2.86–3.00 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 2.82–3.06 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and two Ce3+ atoms to form distorted SCe2Tm2 trigonal pyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, and edges with three equivalent SCe2Tm3 square pyramids. In the second S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 trigonal bipyramids that share corners with two equivalent SCe4Tm square pyramids, corners with four equivalent SCe3Tm2 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, edges with five SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the third S2- site, S2- is bonded to one Tm3+ and four Ce3+ atoms to form distorted SCe4Tm square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm3 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, an edgeedge with one SCe2Tm2 tetrahedra, edges with four SCe2Tm3 trigonal bipyramids, and edges with two equivalent SCeTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four Ce3+ atoms. In the fifth S2- site, S2- is bonded to two Tm3+ and two equivalent Ce3+ atoms to form SCe2Tm2 tetrahedra that share corners with six SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with six SCe3Tm2 trigonal bipyramids, corners with four SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, and an edgeedge with one SCe3Tm2 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with two equivalent SCe2Tm3 square pyramids, corners with four equivalent SCe2Tm2 tetrahedra, corners with four SCe2Tm2 trigonal pyramids, edges with three SCe4Tm square pyramids, edges with four SCe3Tm2 trigonal bipyramids, and an edgeedge with one SCeTm3 trigonal pyramid. In the seventh S2- site, S2- is bonded to three Tm3+ and one Ce3+ atom to form distorted SCeTm3 trigonal pyramids that share corners with two equivalent SCe2Tm2 tetrahedra, corners with five SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, edges with two equivalent SCe4Tm square pyramids, and edges with three SCe3Tm2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Ce3+ atoms to form distorted SCe2Tm3 square pyramids that share corners with three equivalent SCe2Tm2 tetrahedra, corners with four SCe3Tm2 trigonal bipyramids, corners with two equivalent SCe2Tm2 trigonal pyramids, edges with four equivalent SCe2Tm3 square pyramids, an edgeedge with one SCe3Tm2 trigonal bipyramid, and edges with three equivalent SCe2Tm2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Tm3+ and three Ce3+ atoms to form distorted SCe3Tm2 trigonal bipyramids that share corners with four SCe4Tm square pyramids, corners with two equivalent SCe2Tm2 tetrahedra, corners with four equivalent SCe2Tm3 trigonal bipyramids, corners with three SCe2Tm2 trigonal pyramids, an edgeedge with one SCe4Tm square pyramid, an edgeedge with one SCe2Tm2 tetrahedra, and edges with five SCe2Tm3 trigonal bipyramids.