Materials Data on Nd4In5S13 by Materials Project
Nd4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four equivalent InS6 octahedra and faces with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Nd–S bond distances ranging from 2.90–2.99 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 2.87–3.17 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.49–3.17 Å. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four equivalent NdS7 pentagonal bipyramids, and edges with three equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of In–S bond distances ranging from 2.62–2.73 Å. In the third In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.48 Å) and four longer (2.81 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Nd3+ and three In+2.80+ atoms. In the second S2- site, S2- is bonded to four Nd3+ and one In+2.80+ atom to form distorted SNd4In trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, corners with three equivalent SNd2In2 tetrahedra, edges with two equivalent SNd4In square pyramids, edges with three SNd2In2 tetrahedra, edges with two equivalent SNd4In trigonal bipyramids, and edges with two equivalent SNdIn3 trigonal pyramids. In the third S2- site, S2- is bonded to four Nd3+ and one In+2.80+ atom to form distorted SNd4In square pyramids that share corners with five SNd2In2 tetrahedra, corners with four equivalent SNd4In trigonal bipyramids, corners with two equivalent SNdIn3 trigonal pyramids, edges with two equivalent SNd4In square pyramids, edges with three SNd2In2 tetrahedra, and edges with two equivalent SNd4In trigonal bipyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Nd3+ and two In+2.80+ atoms to form distorted SNd2In2 tetrahedra that share corners with three equivalent SNd4In square pyramids, corners with six SNd2In2 tetrahedra, corners with three equivalent SNd4In trigonal bipyramids, corners with two equivalent SNdIn3 trigonal pyramids, an edgeedge with one SNd4In square pyramid, and an edgeedge with one SNd4In trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Nd3+ and two equivalent In+2.80+ atoms to form distorted SNd2In2 tetrahedra that share corners with two equivalent SNd4In square pyramids, corners with six SNd2In2 tetrahedra, a cornercorner with one SNdIn3 trigonal pyramid, edges with two equivalent SNd4In square pyramids, and edges with two equivalent SNd4In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Nd3+ and three In+2.80+ atoms to form distorted SNdIn3 trigonal pyramids that share corners with two equivalent SNd4In square pyramids, corners with three SNd2In2 tetrahedra, corners with three equivalent SNdIn3 trigonal pyramids, and edges with two equivalent SNd4In trigonal bipyramids.