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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy2Fe14C by Materials Project

Dy2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 2.99–3.35 Å. The Dy–C bond length is 2.82 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.96–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Dy, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.99 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the third Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. The Fe–Fe bond length is 2.79 Å. In the fifth Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of distorted face and corner-sharing FeDy4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Dy, 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 Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFeC2 by Materials Project

DyFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.61 Å) and four longer (2.69 Å) Dy–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the third Dy site, Dy is bonded in a trigonal planar geometry to three equivalent C atoms. All Dy–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 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 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.69 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 Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.08 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 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 2.72 Å. The Fe–C bond length is 1.87 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 2.66 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 Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C2 by Materials Project

Dy2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Dy–Fe bond distances ranging from 3.05–3.35 Å. Both Dy–C bond lengths are 2.51 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the second Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are two shorter (2.47 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, edges with two equivalent CDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are two shorter (2.43 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. Both Fe–Fe bond lengths are 2.43 Å. The Fe–C bond length is 1.85 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C by Materials Project

Dy2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.02–3.31 Å. The Dy–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.75 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 2.47–2.55 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form FeDy3Fe9 cuboctahedra that share corners with twelve FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with six FeDy3Fe9 cuboctahedra, faces with seven FeDy3Fe9 cuboctahedra, and a faceface with one CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are two shorter (2.42 Å) and two longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four equivalent FeDy3Fe9 cuboctahedra, and faces with eight FeDy3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with twelve FeDy3Fe9 cuboctahedra, edges with four equivalent FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy2Fe10 cuboctahedra and faces with eight FeDy2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗