Materials Data on Dy2HfS5 by Materials Project

Abstract

Dy2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.81–2.97 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.69 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Dy3+ and two equivalent Hf4+ atoms to form distorted SDy2Hf2 tetrahedra that share corners with four equivalent SDy4Hf square pyramids, corners with six equivalent SDy2Hf2 tetrahedra, corners with four SDy4Hf trigonal bipyramids, an edgeedge with one SDy4Hf square pyramid, an edgeedge with one SDy2Hf2 tetrahedra, and edges with four SDy4Hf trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form distorted SDy4Hf trigonal bipyramids that share corners with five equivalent SDy4Hf square pyramids, corners with four equivalent SDy2Hf2 tetrahedra, corners with five SDy4Hf trigonal bipyramids, edges with two equivalent SDy4Hf square pyramids, edges with four equivalent SDy2Hf2 tetrahedra, and edges with four equivalent SDy4Hf trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form SDy4Hf square pyramids that share corners with eight equivalent SDy2Hf2 tetrahedra, corners with nine SDy4Hf trigonal bipyramids, edges with two equivalent SDy4Hf square pyramids, edges with two equivalent SDy2Hf2 tetrahedra, edges with three SDy4Hf trigonal bipyramids, and a faceface with one SDy4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Dy3+ and one Hf4+ atom to form distorted SDy4Hf trigonal bipyramids that share corners with four equivalent SDy4Hf square pyramids, corners with four equivalent SDy2Hf2 tetrahedra, corners with five SDy4Hf trigonal bipyramids, an edgeedge with one SDy4Hf square pyramid, edges with four equivalent SDy2Hf2 tetrahedra, edges with four equivalent SDy4Hf trigonal bipyramids, and a faceface with one SDy4Hf square pyramid.