Materials Data on La2CN3Cl by Materials Project

Abstract

La2CN3Cl crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to four N3- and four equivalent Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.64 Å) La–N bond lengths. All La–Cl bond lengths are 3.29 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six N3- and one Cl1- atom. There are two shorter (2.39 Å) and four longer (2.64 Å) La–N bond lengths. The La–Cl bond length is 3.24 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one C4+ atom. Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.