Materials Data on PSe by Materials Project

Abstract

PSe crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four PSe ribbons oriented in the (0, 1, 0) direction. there are four inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) P–Se bond lengths. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. In the third P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. The P–P bond length is 2.21 Å. Both P–Se bond lengths are 2.28 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to one P and two Se atoms. Both P–Se bond lengths are 2.31 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in an L-shaped geometry to two P atoms. In the second Se site, Se is bonded in a water-like geometry to two P atoms. In the third Se site, Se is bonded in a water-like geometry to two P atoms. In the fourth Se site, Se is bonded in a water-like geometry to two P atoms.