Materials Data on CeSi3N5 by Materials Project

Abstract

CeSi3N5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.41–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to two equivalent Ce3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and two Si4+ atoms.