Materials Data on PrSiP3 by Materials Project

Abstract

PrSiP2P crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of eight phosphine molecules; eight praseodymium molecules; and two SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.26 Å. In the second Si4- site, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.28 Å. There are four inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom. In the fourth P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.