Materials Data on Ce2Cd(SeO)2 by Materials Project

Abstract

Ce2Cd(SeO)2 is Bixbyite (Mn,Fe)2O4-derived structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.27 Å. There are two shorter (2.34 Å) and two longer (2.35 Å) Ce–O bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form distorted corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.71 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Ce3+ and two equivalent Cd2+ atoms. O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.