Materials Data on BeCl2 by Materials Project

Abstract

BeCl2 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.05 Å) Be–Cl bond lengths. In the second Be2+ site, Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.04 Å) Be–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Be2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms.