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DOE OSTI2020

Materials Data on Ho2Fe14C by Materials Project

Ho2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.95–3.23 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 2.99–3.35 Å. The Ho–C bond length is 2.82 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fourteen FeHo3Fe9 cuboctahedra, edges with three FeHo2Fe10 cuboctahedra, and faces with twelve FeHo3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.74 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two Ho, 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 1.98 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Ho and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.78 Å. In the fourth Fe site, Fe is bonded to two Ho and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeHo2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.56 Å. In the fifth Fe site, Fe is bonded to four Ho and eight Fe atoms to form a mixture of distorted corner and face-sharing FeHo4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Ho, 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 Ho and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFeC2 by Materials Project

HoFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.60 Å) and four longer (2.68 Å) Ho–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 Ho3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C2 by Materials Project

Ho2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 3.05–3.35 Å. Both Ho–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 Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.73 Å. In the second Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with nine FeHo3Fe9 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, edges with four FeHo3Fe9 cuboctahedra, faces with four FeHo3Fe9 cuboctahedra, and faces with two equivalent CHo2Fe4 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 in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are two shorter (2.43 Å) and two longer (2.46 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 1.86 Å. In the sixth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with ten FeHo3Fe9 cuboctahedra, edges with two equivalent FeHo3Fe9 cuboctahedra, faces with six FeHo3Fe9 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with six FeHo3Fe9 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with two equivalent FeHo3Fe9 cuboctahedra, faces with six FeHo3Fe9 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with six FeHo3Fe9 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, and faces with six FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho 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) Ho–Fe bond lengths. All Ho–C bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with four equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 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 2.72 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 Ho and thirteen Fe atoms. The Fe–Fe bond length is 2.38 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C3 by Materials Project

Ho2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a trigonal planar geometry to three equivalent C atoms. All Ho–C bond lengths are 2.47 Å. In the second Ho site, Ho 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) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. In the third Ho site, Ho 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) Ho–Fe bond lengths. All Ho–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with four equivalent FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with six equivalent FeHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 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 2.72 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 Ho and thirteen Fe atoms. There are one shorter (2.37 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 1.91 Å. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, and faces with four equivalent FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.29 Å. Both Ho–C bond lengths are 2.49 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.19 Å. In the third Ho site, Ho is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.38 Å. Both Ho–C bond lengths are 2.46 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.32 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with ten FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with four FeHo3Fe9 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. In the third 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 2.53–2.70 Å. The Fe–C bond length is 1.84 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 2.40–2.71 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.56–2.76 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.76 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.69 Å. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Ho, seven Fe, and one C atom. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with nine FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, edges with eight FeHo2Fe10 cuboctahedra, and faces with six FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.47 Å. In the thirteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with eleven FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with five FeHo2Fe10 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fifteen FeHo2Fe10 cuboctahedra, edges with four FeHo2Fe10 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, and faces with eight FeHo3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 3.00–3.30 Å. The Ho–C bond length is 2.50 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 2.42–2.73 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 Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, and faces with eight FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with six FeHo2Fe10 cuboctahedra, faces with seven FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are one shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with ten FeHo2Fe10 cuboctahedra and faces with eight FeHo2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗