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 two Cu(Si2P3)2 sheets oriented in the (1, 0, 0) direction. In each Cu(Si2P3)2 sheet, Cu1+ is bonded in a trigonal planar geometry to three P+2.33+ atoms. All Cu–P bond lengths are 2.16 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted trigonal non-coplanar geometry to three P+2.33+ atoms. There are one shorter (2.19 Å) and two longer (2.23 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 a spread of Si–P bond distances ranging from 2.24–2.35 Å. In the third Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.21–2.29 Å. In the fourth Si4- site, Si4- is bonded to four P+2.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.33 Å. There are six inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent Cu1+ and two Si4- atoms to form corner-sharing PCu2Si2 trigonal pyramids. In the fourth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fifth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the sixth P+2.33+ site, P+2.33+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.