Materials Data on ScPS4 by Materials Project

Abstract

ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.