Materials Data on Ce2Mn2Se2O3 by Materials Project

Abstract

Ce2Mn2Se2O3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.36 Å. All Ce–O bond lengths are 2.38 Å. Mn2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Mn–Se bond lengths are 2.83 Å. Both Mn–O bond lengths are 2.08 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Ce3+, four equivalent Mn2+, and four equivalent O2- atoms. All Se–O bond lengths are 3.48 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce3+ and four equivalent Se2- atoms to form a mixture of distorted edge and face-sharing OCe4Se4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn2+ atoms.