Materials Data on La4C2Cl5 by Materials Project

Abstract

La4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The La–C bond length is 2.30 Å. There are four shorter (2.95 Å) and two longer (3.36 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted edge, face, and corner-sharing LaC4Cl4 hexagonal bipyramids. All La–C bond lengths are 2.71 Å. There are two shorter (2.98 Å) and two longer (3.03 Å) La–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent La3+ atoms.