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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSi3N5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Si6N11 by Materials Project

Ce3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.48–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. All Ce–N bond lengths are 2.62 Å. There are two 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 1.73–1.78 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 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ce3+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded to two Ce3+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NCe2Si2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(SiN3)3 by Materials Project

Ce5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven N3- atoms to form distorted CeN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent CeN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.41–2.66 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.92 Å. In the third Ce3+ site, Ce3+ is bonded to six N3- atoms to form distorted CeN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one CeN6 octahedra, and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–3.05 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent CeN7 pentagonal bipyramids. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CeN6 octahedra, corners with two equivalent CeN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–74°. There are a spread of Si–N bond distances ranging from 1.74–1.77 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CeN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent CeN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four Ce3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗