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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2Fe17C3 by Materials Project

Ce2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.06 Å) and three longer (3.32 Å) Ce–Fe bond lengths. All Ce–C bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent CCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.66 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–Fe bond length is 2.67 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent CCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe14C by Materials Project

Ce2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.00–3.36 Å. The Ce–C bond length is 2.87 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Ce, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. The Fe–C bond length is 2.00 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Ce and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.78 Å. In the third Fe site, Fe is bonded to four Ce and eight Fe atoms to form FeCe4Fe8 cuboctahedra that share corners with twenty FeCe4Fe8 cuboctahedra and faces with twelve FeCe3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.44 Å. In the fourth Fe site, Fe is bonded to three Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with fourteen FeCe4Fe8 cuboctahedra, edges with three FeCe2Fe10 cuboctahedra, and faces with twelve FeCe4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fifth Fe site, Fe is bonded to two Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with ten FeCe4Fe8 cuboctahedra, edges with two FeCe3Fe9 cuboctahedra, and faces with eleven FeCe4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ce, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Ce and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17C by Materials Project

Ce2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.01–3.34 Å. The Ce–C bond length is 2.59 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with eight FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, and faces with eight FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and faces with two equivalent CCe2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are two shorter (2.54 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with six FeCe2Fe10 cuboctahedra, faces with seven FeCe2Fe10 cuboctahedra, and a faceface with one CCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are one shorter (2.52 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with ten FeCe2Fe10 cuboctahedra and faces with eight FeCe2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗