Materials Data on Ce3SiN3O2 by Materials Project

Abstract

Ce3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q6 geometry to six N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.74–2.82 Å. There are two shorter (2.75 Å) and two longer (2.82 Å) Ce–O bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.36 Å) and four longer (2.68 Å) Ce–N bond lengths. Both Ce–O bond lengths are 2.53 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Ce–N bond lengths are 2.65 Å. There are two shorter (2.43 Å) and two longer (2.46 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.37 Å) and two longer (2.69 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.43–2.71 Å. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Ce3+ atoms to form corner-sharing OCe6 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.