Materials Data on Nd2HfS5 by Materials Project

Nd2HfS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–3.05 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 2.54–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Nd3+ and two equivalent Hf4+ atoms to form distorted SNd2Hf2 trigonal pyramids that share corners with four equivalent SNd4Hf square pyramids, corners with four SNd4Hf trigonal bipyramids, corners with six equivalent SNd2Hf2 trigonal pyramids, an edgeedge with one SNd4Hf square pyramid, edges with four SNd4Hf trigonal bipyramids, and an edgeedge with one SNd2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf trigonal bipyramids that share corners with five equivalent SNd4Hf square pyramids, corners with five SNd4Hf trigonal bipyramids, corners with four equivalent SNd2Hf2 trigonal pyramids, edges with two equivalent SNd4Hf square pyramids, edges with four equivalent SNd4Hf trigonal bipyramids, and edges with four equivalent SNd2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf square pyramids that share corners with nine SNd4Hf trigonal bipyramids, corners with eight equivalent SNd2Hf2 trigonal pyramids, edges with two equivalent SNd4Hf square pyramids, edges with three SNd4Hf trigonal bipyramids, edges with two equivalent SNd2Hf2 trigonal pyramids, and a faceface with one SNd4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Nd3+ and one Hf4+ atom to form distorted SNd4Hf trigonal bipyramids that share corners with four equivalent SNd4Hf square pyramids, corners with five SNd4Hf trigonal bipyramids, corners with four equivalent SNd2Hf2 trigonal pyramids, an edgeedge with one SNd4Hf square pyramid, edges with four equivalent SNd4Hf trigonal bipyramids, edges with four equivalent SNd2Hf2 trigonal pyramids, and a faceface with one SNd4Hf square pyramid.