Materials Data on BaC20 by Materials Project

Abstract

BaC20 is Iron Boride-like structured and crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve C+0.10- atoms. There are four shorter (3.11 Å) and eight longer (3.27 Å) Ba–C bond lengths. There are three inequivalent C+0.10- sites. In the first C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to three C+0.10- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the second C+0.10- site, C+0.10- is bonded in a 4-coordinate geometry to one Ba2+ and three C+0.10- atoms. There is one shorter (1.43 Å) and two longer (1.45 Å) C–C bond length. In the third C+0.10- site, C+0.10- is bonded in a distorted trigonal planar geometry to one Ba2+ and three C+0.10- atoms.