Materials Data on YbPS4 by Materials Project

Abstract

YbPS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.79–3.16 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.77–2.97 Å. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Yb–S bond distances ranging from 2.82–3.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–1.98 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one YbS6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of P–S bond distances ranging from 2.04–2.14 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Yb3+, one P5+, and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to one Yb3+ and one S2- atom.