Materials Data on Nd2InCuS5 by Materials Project

Abstract

Nd2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two 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 2.88–3.17 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 2.90–3.15 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–74°. There are a spread of Cu–S bond distances ranging from 2.27–2.51 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.78 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ and one Cu1+ atom to form distorted SNd4Cu trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, corners with six SNd3In2 trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with five SNd4Cu trigonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with two equivalent SNd4In square pyramids, corners with nine SNd3In2 trigonal bipyramids, edges with three equivalent SNd4In square pyramids, and edges with six SNd3In2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Nd3+ and one In3+ atom to form distorted SNd4In square pyramids that share corners with six SNd4Cu trigonal bipyramids, edges with two equivalent SNd4In square pyramids, and edges with nine SNd4Cu trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Nd3+ and two equivalent In3+ atoms to form distorted SNd3In2 trigonal bipyramids that share corners with eleven SNd3In2 trigonal bipyramids, edges with four equivalent SNd4In square pyramids, and edges with three SNd3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Nd3+, three equivalent Cu1+, and one In3+ atom.