Materials Data on La2Co2Se2O3 by Materials Project

Abstract

La2O3Co2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.33 Å. All La–O bond lengths are 2.39 Å. Co2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Co–Se bond lengths are 2.71 Å. Both Co–O bond lengths are 2.05 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent La3+ and four equivalent Co2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Co2+ atoms.