Materials Data on CuSi2P3 by Materials Project

Abstract

CuSi2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two copper molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.33 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P+2.33+ site, P+2.33+ is bonded in a distorted single-bond geometry to one Si4- atom.