Materials Data on CeHo4S7 by Materials Project

Abstract

Ho4CeS7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six equivalent HoS7 pentagonal bipyramids, edges with five equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the second Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six equivalent HoS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent CeS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Ho–S bond distances ranging from 2.74–2.98 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, and edges with six equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.77 Å) and four longer (2.82 Å) Ce–S bond lengths. There are four inequivalent S sites. In the first S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with five equivalent SCeHo3 tetrahedra, corners with four equivalent SCe2Ho3 trigonal bipyramids, an edgeedge with one SCeHo3 tetrahedra, and edges with five SHo5 trigonal bipyramids. In the second S site, S is bonded to three equivalent Ho and two equivalent Ce atoms to form distorted SCe2Ho3 trigonal bipyramids that share corners with four equivalent SCeHo3 tetrahedra, corners with six SHo5 trigonal bipyramids, edges with three equivalent SCeHo3 tetrahedra, and edges with six SHo5 trigonal bipyramids. In the third S site, S is bonded to three Ho and one Ce atom to form distorted SCeHo3 tetrahedra that share corners with three equivalent SCeHo3 tetrahedra, corners with nine SHo5 trigonal bipyramids, and edges with four SHo5 trigonal bipyramids. In the fourth S site, S is bonded in a square co-planar geometry to four equivalent Ho atoms.