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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeFeSi by Materials Project

CeFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Ce–Fe bond lengths are 2.90 Å. There are four shorter (3.00 Å) and one longer (3.42 Å) Ce–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ce and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(FeSi)2 by Materials Project

CeFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.12 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFeSi2 by Materials Project

CeFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Ce–Fe bond lengths. There are a spread of Ce–Si bond distances ranging from 3.11–3.16 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ce and three Si atoms. There are two shorter (2.34 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeFe9Si4 by Materials Project

CeFe9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Fe and eight equivalent Si atoms. There are eight shorter (3.19 Å) and eight longer (3.32 Å) Ce–Fe bond lengths. All Ce–Si bond lengths are 3.25 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, six Fe, and four equivalent Si atoms to form a mixture of distorted face and corner-sharing FeCe2Fe6Si4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.56 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ce, three Fe, and four equivalent Si atoms. The Fe–Fe bond length is 2.48 Å. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the third Fe site, Fe is bonded to eight Fe and four equivalent Si atoms to form a mixture of face and corner-sharing FeFe8Si4 cuboctahedra. All Fe–Si bond lengths are 2.35 Å. Si is bonded in a 12-coordinate geometry to two equivalent Ce, nine Fe, and one Si atom. The Si–Si bond length is 2.79 Å.

36 MATERIALS SCIENCE↗