Materials Data on Be(BC)2 by Materials Project

Abstract

BeB2C2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Be2+ is bonded in a distorted rectangular see-saw-like geometry to four C4- atoms. There are a spread of Be–C bond distances ranging from 1.82–1.98 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. All B–C bond lengths are 1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.54–1.58 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There is one shorter (1.57 Å) and two longer (1.58 Å) B–C bond length. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to two equivalent Be2+ and three B3+ atoms. In the second C4- site, C4- is bonded in a trigonal bipyramidal geometry to two equivalent Be2+ and three B3+ atoms. In the third C4- site, C4- is bonded in a 3-coordinate geometry to two equivalent Be2+ and three B3+ atoms.