Materials Data on Ce4Si2Se3O7 by Materials Project

Abstract

Ce4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Ce–Se bond lengths. There are one shorter (2.41 Å) and two longer (2.54 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.02 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.69 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.43 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom.