Materials Data on Pr2HfS5 by Materials Project

Abstract

Pr2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.07 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 2.55–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pr3+ and two equivalent Hf4+ atoms to form distorted SPr2Hf2 trigonal pyramids that share corners with four equivalent SPr4Hf square pyramids, corners with four SPr4Hf trigonal bipyramids, corners with six equivalent SPr2Hf2 trigonal pyramids, an edgeedge with one SPr4Hf square pyramid, edges with four SPr4Hf trigonal bipyramids, and an edgeedge with one SPr2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf trigonal bipyramids that share corners with five equivalent SPr4Hf square pyramids, corners with five SPr4Hf trigonal bipyramids, corners with four equivalent SPr2Hf2 trigonal pyramids, edges with two equivalent SPr4Hf square pyramids, edges with four equivalent SPr4Hf trigonal bipyramids, and edges with four equivalent SPr2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf square pyramids that share corners with nine SPr4Hf trigonal bipyramids, corners with eight equivalent SPr2Hf2 trigonal pyramids, edges with two equivalent SPr4Hf square pyramids, edges with three SPr4Hf trigonal bipyramids, edges with two equivalent SPr2Hf2 trigonal pyramids, and a faceface with one SPr4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Pr3+ and one Hf4+ atom to form distorted SPr4Hf trigonal bipyramids that share corners with four equivalent SPr4Hf square pyramids, corners with five SPr4Hf trigonal bipyramids, corners with four equivalent SPr2Hf2 trigonal pyramids, an edgeedge with one SPr4Hf square pyramid, edges with four equivalent SPr4Hf trigonal bipyramids, edges with four equivalent SPr2Hf2 trigonal pyramids, and a faceface with one SPr4Hf square pyramid.