Materials Data on CuSi4P3 by Materials Project

Abstract

CuSi4P3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuSi4P3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 1-coordinate geometry to one Si4- atom. The Cu–Si bond length is 2.38 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Si4- and one P5+ atom to form distorted corner-sharing SiSi3P tetrahedra. All Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.28 Å. In the second Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.29 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.34 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Cu1+ and three equivalent Si4- atoms to form SiCuSi3 tetrahedra that share corners with three equivalent PSi4 tetrahedra and corners with six equivalent SiCuSi3 tetrahedra. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Si4- atoms to form PSi4 tetrahedra that share corners with three equivalent SiCuSi3 tetrahedra and corners with nine PSi4 tetrahedra. In the second P5+ site, P5+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom.