Materials Data on BaSiC by Materials Project

Abstract

BaSiC crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.30 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.56 Å. Si4- is bonded in a 8-coordinate geometry to five Ba2+, one Si4-, and two C2+ atoms. The Si–Si bond length is 2.35 Å. Both Si–C bond lengths are 2.01 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. In the second C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms.