Materials Data on La2BrClO2 by Materials Project

Abstract

La2O2BrCl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. The La–Cl bond length is 3.50 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.40 Å. The La–Br bond length is 3.36 Å. All La–Cl bond lengths are 3.24 Å. O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.53 Å. Cl1- is bonded in a 4-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms.