Materials Data on YbPS4 by Materials Project

Abstract

YbPS4 is Zircon-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.93–2.99 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.90–3.07 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YbS8 hexagonal bipyramids. All P–S bond lengths are 2.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom.