Materials Data on LuPS4 by Materials Project

Abstract

LuPS4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LuPS4 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent LuS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Lu–S bond distances ranging from 2.68–2.86 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LuS7 pentagonal bipyramid and edges with three equivalent LuS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Lu3+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Lu3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one P5+ atom.