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DOE OSTI2020

Materials Data on Er2Fe14C by Materials Project

Er2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.35 Å. The Er–C bond length is 2.81 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er and eight Fe atoms to form distorted FeEr4Fe8 cuboctahedra that share corners with twenty FeEr4Fe8 cuboctahedra and faces with twelve FeEr2Fe10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to two Er, 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 to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr4Fe8 cuboctahedra, edges with two FeEr2Fe10 cuboctahedra, and faces with eleven FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent Er, four Fe, and two equivalent C atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form distorted FeEr3Fe9 cuboctahedra that share corners with fourteen FeEr4Fe8 cuboctahedra, edges with three FeEr2Fe10 cuboctahedra, and faces with twelve FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. C is bonded in a 6-coordinate geometry to one Er and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2FeC4 by Materials Project

Er2FeC4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Er–C bond distances ranging from 2.37–2.64 Å. Fe2+ is bonded to four equivalent C2- atoms to form distorted FeC4 trigonal pyramids that share corners with four equivalent CEr5C 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 Er3+, 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 Er3+ and one C2- atom to form distorted CEr5C octahedra that share corners with six equivalent CEr5C octahedra, corners with two equivalent FeC4 trigonal pyramids, and edges with seven equivalent CEr5C octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErFeC2 by Materials Project

ErFeC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.58 Å) and four longer (2.67 Å) Er–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 Er3+, two equivalent Fe3+, and one C3- atom. The C–C bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a distorted trigonal planar geometry to four Fe and three equivalent C atoms. There are one shorter (3.09 Å) and three longer (3.31 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with four equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 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 1.85 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 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. The Fe–Fe bond length is 2.41 Å. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C by Materials Project

Er2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.31 Å. The Er–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 Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 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 2.46–2.55 Å. The Fe–C bond length is 1.92 Å. In the third Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, faces with seven FeEr3Fe9 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 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 Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.50 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, and faces with eight FeEr3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with twelve FeEr3Fe9 cuboctahedra, edges with four equivalent FeEr3Fe9 cuboctahedra, faces with eight FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra and faces with eight FeEr2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C3 by Materials Project

Er2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.98 Å) and six longer (3.24 Å) Er–Fe bond lengths. All Er–C bond lengths are 2.50 Å. In the second Er site, Er is bonded in a trigonal planar geometry to three equivalent C atoms. All Er–C bond lengths are 2.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with four equivalent FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with six equivalent FeEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are eight shorter (2.48 Å) and two longer (2.64 Å) Fe–Fe bond lengths. 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 1.85 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Er 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 Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent FeEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, and faces with four equivalent FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Fe34C3 by Materials Project

Er4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.36 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Er–C bond lengths. In the second Er site, Er is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 3.00–3.31 Å. The Er–C bond length is 2.52 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.78 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 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 2.46–2.56 Å. The Fe–C bond length is 1.92 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 2.47–2.57 Å. The Fe–C bond length is 1.92 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 2.47–2.57 Å. The Fe–C bond length is 1.92 Å. In the sixth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with seven FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the seventh Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, corners with four CEr2Fe4 octahedra, edges with four FeEr2Fe10 cuboctahedra, faces with five FeEr2Fe10 cuboctahedra, and faces with two CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the eighth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr2Fe10 cuboctahedra, faces with ten FeEr2Fe10 cuboctahedra, and a faceface with one CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.61 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 2.43–2.48 Å. The Fe–C bond length is 1.86 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 2.41–2.48 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 a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–C bond length is 1.86 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. Both Fe–Fe bond lengths are 2.44 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with nine FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with three FeEr2Fe10 cuboctahedra, an edgeedge with one CEr2Fe4 octahedra, and faces with twelve FeEr2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are one shorter (2.43 Å) and one longer (2.44 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. In the sixteenth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with eight FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with six FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with eight FeEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. In the eighteenth Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with thirteen FeEr2Fe10 cuboctahedra, edges with three FeEr3Fe9 cuboctahedra, faces with nine FeEr2Fe10 cuboctahedra, and faces with three CEr2Fe4 octahedra. There are two inequivalent C sites. In the first C site, C is bonded to two Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with ten FeEr2Fe10 cuboctahedra, a cornercorner with one CEr2Fe4 octahedra, an edgeedge with one FeEr2Fe10 cuboctahedra, and faces with seven FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. In the second C site, C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Fe17C2 by Materials Project

Er2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.34 Å. Both Er–C bond lengths are 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the third 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 (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with nine FeEr3Fe9 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with four FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.46 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr3Fe9 cuboctahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗