Materials Data on NdPS4 by Materials Project

Abstract

NdPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd 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 four shorter (2.93 Å) and four longer (3.05 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.96 Å) and four longer (3.01 Å) Nd–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NdS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Nd3+ and one P5+ atom.