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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdFeC2 by Materials Project

GdFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.65 Å) and four longer (2.71 Å) Gd–C bond lengths. Fe3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Fe–C bond length. C3- is bonded in a 7-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17C3 by Materials Project

Gd2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.05 Å) and three longer (3.30 Å) Gd–Fe bond lengths. All Gd–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with four equivalent FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, faces with four equivalent FeGd2Fe10 cuboctahedra, and faces with four equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. 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 1.87 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 2.68 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with two equivalent FeGd2Fe10 cuboctahedra, corners with four equivalent CGd2Fe4 octahedra, and faces with four equivalent FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Fe34C3 by Materials Project

Gd4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Gd–Fe bond distances ranging from 3.03–3.39 Å. Both Gd–C bond lengths are 2.52 Å. In the second Gd site, Gd is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 3.03–3.34 Å. The Gd–C bond length is 2.54 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, corners with four CGd2Fe4 octahedra, edges with four FeGd2Fe10 cuboctahedra, faces with five FeGd2Fe10 cuboctahedra, and faces with two CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 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 2.46–2.64 Å. The Fe–C bond length is 1.90 Å. In the fourth 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 2.47–2.65 Å. The Fe–C bond length is 1.90 Å. In the fifth 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 1.90 Å. In the sixth Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with seven FeGd2Fe10 cuboctahedra, faces with ten FeGd2Fe10 cuboctahedra, and a faceface with one CGd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.74 Å. In the ninth 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 2.41–2.46 Å. The Fe–C bond length is 1.85 Å. In the tenth 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 2.43–2.46 Å. The Fe–C bond length is 1.85 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.46 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.47 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. Both Fe–Fe bond lengths are 2.42 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with nine FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with three FeGd2Fe10 cuboctahedra, an edgeedge with one CGd2Fe4 octahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.42 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with two equivalent FeGd3Fe9 cuboctahedra, faces with six FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with eight FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, edges with six FeGd3Fe9 cuboctahedra, and faces with ten FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventeenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, edges with four FeGd3Fe9 cuboctahedra, faces with eight FeGd2Fe10 cuboctahedra, and faces with two equivalent CGd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth Fe site, Fe is bonded to two Gd and ten Fe atoms to form distorted FeGd2Fe10 cuboctahedra that share corners with thirteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, faces with nine FeGd2Fe10 cuboctahedra, and faces with three CGd2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with ten FeGd2Fe10 cuboctahedra, a cornercorner with one CGd2Fe4 octahedra, an edgeedge with one FeGd2Fe10 cuboctahedra, and faces with seven FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Gd and four Fe atoms to form CGd2Fe4 octahedra that share corners with six FeGd2Fe10 cuboctahedra, corners with two equivalent CGd2Fe4 octahedra, and faces with six FeGd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe14C by Materials Project

Gd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.92–3.17 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 2.99–3.32 Å. The Gd–C bond length is 2.81 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.58 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Gd, four Fe, and two equivalent C atoms. There are two shorter (2.44 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.00 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.73 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Gd, seven Fe, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–C bond length is 1.98 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.33 Å. C is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.

36 MATERIALS SCIENCE↗