Materials Data on Nd3InS6 by Materials Project

Abstract

Nd3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.90–2.98 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.13 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent NdS7 pentagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.83–2.99 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent NdS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.62–2.68 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.53 Å) In–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Nd3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share a cornercorner with one SNd4In square pyramid, corners with four equivalent SNd5 trigonal bipyramids, corners with two equivalent SNd3In trigonal pyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Nd3+ and one In3+ atom to form distorted SNd3In trigonal pyramids that share corners with two equivalent SNd4In square pyramids, corners with five SNd3In2 trigonal bipyramids, corners with three equivalent SNd3In trigonal pyramids, and a faceface with one SNd5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, a cornercorner with one SNd3In2 trigonal bipyramid, corners with two equivalent SNd3In trigonal pyramids, an edgeedge with one SNd4In square pyramid, edges with four SNd3In2 trigonal bipyramids, and a faceface with one SNd3In trigonal pyramid.