Materials Data on Dy5S7 by Materials Project

Abstract

Dy5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with two equivalent DyS6 octahedra, corners with four equivalent DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.68 Å) and four longer (2.75 Å) Dy–S bond lengths. In the second Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share corners with three DyS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, edges with five equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Dy–S bond distances ranging from 2.69–2.83 Å. In the third Dy site, Dy is bonded to seven S atoms to form distorted DyS7 pentagonal bipyramids that share corners with eight DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Dy–S bond distances ranging from 2.75–2.94 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Dy atoms. In the second S site, S is bonded to five Dy atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SDy5 trigonal bipyramids, edges with three equivalent SDy4 tetrahedra, and edges with six SDy5 trigonal bipyramids. In the third S site, S is bonded to four Dy atoms to form distorted SDy4 tetrahedra that share corners with three equivalent SDy4 tetrahedra, corners with nine SDy5 trigonal bipyramids, and edges with four SDy5 trigonal bipyramids. In the fourth S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with five equivalent SDy4 tetrahedra, corners with four equivalent SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SDy5 trigonal bipyramids.