Materials Data on Ce2SiTeO4 by Materials Project

Abstract

Ce2SiTeO4 crystallizes in the orthorhombic Pbcm 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 equivalent Te2- and six O2- atoms. There are one shorter (3.22 Å) and two longer (3.39 Å) Ce–Te bond lengths. There are a spread of Ce–O bond distances ranging from 2.49–2.63 Å. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.39 Å) and two longer (3.67 Å) Ce–Te bond lengths. There are two shorter (2.55 Å) and four longer (2.56 Å) Ce–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Ce3+ and ten O2- atoms. There are a spread of Te–O bond distances ranging from 3.35–3.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+, one Si4+, and two equivalent Te2- atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+, one Si4+, and three equivalent Te2- atoms.