Materials Data on Ca(BC3)2 by Materials Project

Abstract

Ca(BC3)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted q2 geometry to ten C+1.33- atoms. There are two shorter (2.66 Å) and eight longer (2.68 Å) Ca–C bond lengths. B3+ is bonded in a trigonal planar geometry to three C+1.33- atoms. There is two shorter (1.52 Å) and one longer (1.55 Å) B–C bond length. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three C+1.33- atoms. There is one shorter (1.46 Å) and two longer (1.48 Å) C–C bond length. In the second C+1.33- site, C+1.33- is bonded in a 2-coordinate geometry to two equivalent Ca2+, two equivalent B3+, and one C+1.33- atom. In the third C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Ca2+, one B3+, and two equivalent C+1.33- atoms.