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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2Fe14C by Materials Project

Tm2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.99–3.34 Å. The Tm–C bond length is 2.81 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.94–3.22 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Tm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Tm, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. The Fe–C bond length is 1.97 Å. In the third Fe site, Fe is bonded to two Tm and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.56 Å. In the fourth Fe site, Fe is bonded to four Tm and eight Fe atoms to form a mixture of distorted face and corner-sharing FeTm4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded to three Tm and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeTm3Fe9 cuboctahedra. There are one shorter (2.38 Å) and one longer (2.51 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Tm, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Tm and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2FeC4 by Materials Project

Tm2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Tm–C bond distances ranging from 2.35–2.61 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CTm5C octahedra and edges with two equivalent FeC4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. All Fe–C bond lengths are 1.91 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 5-coordinate geometry to two equivalent Tm3+, two equivalent Fe2+, and one C2- atom. The C–C bond length is 1.38 Å. In the second C2- site, C2- is bonded to five equivalent Tm3+ and one C2- atom to form distorted CTm5C octahedra that share corners with six equivalent CTm5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CTm5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe17C3 by Materials Project

Tm2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.07 Å) and three longer (3.31 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with four equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 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 2.72 Å. The Fe–C bond length is 1.86 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 2.65 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 Tm and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent CTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4Fe34C3 by Materials Project

Tm4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Tm–Fe bond distances ranging from 3.01–3.35 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Tm–C bond lengths. In the second Tm site, Tm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Tm–Fe bond distances ranging from 2.98–3.30 Å. The Tm–C bond length is 2.50 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–C bond length is 1.91 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with seven FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fifth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, corners with four CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with five FeTm3Fe9 cuboctahedra, and faces with two CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.67 Å. In the sixth Fe site, Fe is bonded to three equivalent Tm and nine Fe atoms to form FeTm3Fe9 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, faces with ten FeTm3Fe9 cuboctahedra, and a faceface with one CTm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.66 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.78 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.59–2.76 Å. In the ninth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with two equivalent FeTm3Fe9 cuboctahedra, faces with six FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with eight FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with six FeTm3Fe9 cuboctahedra, and faces with ten FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.42 Å) and two longer (2.43 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, edges with four FeTm3Fe9 cuboctahedra, faces with eight FeTm3Fe9 cuboctahedra, and faces with two equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.44 Å. In the twelfth Fe site, Fe is bonded to two Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with thirteen FeTm3Fe9 cuboctahedra, edges with three FeTm3Fe9 cuboctahedra, faces with nine FeTm3Fe9 cuboctahedra, and faces with three CTm2Fe4 octahedra. There are one shorter (2.40 Å) and three longer (2.43 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.85 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. The Fe–Fe bond length is 2.52 Å. In the seventeenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tm and ten Fe atoms. In the eighteenth Fe site, Fe is bonded to two equivalent Tm and ten Fe atoms to form distorted FeTm2Fe10 cuboctahedra that share corners with nine FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, edges with three FeTm3Fe9 cuboctahedra, an edgeedge with one CTm2Fe4 octahedra, and faces with twelve FeTm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are two inequivalent C sites. In the first C site, C is bonded to two Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with ten FeTm3Fe9 cuboctahedra, a cornercorner with one CTm2Fe4 octahedra, an edgeedge with one FeTm2Fe10 cuboctahedra, and faces with seven FeTm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with six FeTm3Fe9 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, and faces with six FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Fe17C3 by Materials Project

Tm2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the second Tm site, Tm is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.97 Å) and six longer (3.24 Å) Tm–Fe bond lengths. All Tm–C bond lengths are 2.50 Å. In the third Tm site, Tm is bonded in a trigonal planar geometry to three equivalent C atoms. All Tm–C bond lengths are 2.46 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Tm and ten Fe atoms to form FeTm2Fe10 cuboctahedra that share corners with four equivalent FeTm2Fe10 cuboctahedra, corners with two equivalent CTm2Fe4 octahedra, faces with six equivalent FeTm2Fe10 cuboctahedra, and faces with four equivalent CTm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 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 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Tm and thirteen Fe atoms. There are one shorter (2.39 Å) and three longer (2.68 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Tm and four Fe atoms to form CTm2Fe4 octahedra that share corners with two equivalent FeTm2Fe10 cuboctahedra, corners with four equivalent CTm2Fe4 octahedra, and faces with four equivalent FeTm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗