Materials Data on SiAs2 by Materials Project

Abstract

SiAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two SiAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.41–2.46 Å. In the second Si4+ site, Si4+ is bonded to four As2- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.38–2.41 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.51 Å. In the second As2- site, As2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent As2- atoms. In the third As2- site, As2- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the fourth As2- site, As2- is bonded in a distorted T-shaped geometry to three Si4+ atoms.