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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2Fe17C by Materials Project

Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first 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 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe14C by Materials Project

Y2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 2.99–3.35 Å. The Y–C bond length is 2.86 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.96–3.19 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Y, 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 in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.76 Å. In the third Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.42 Å. In the fourth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fourteen FeY4Fe8 cuboctahedra, edges with three FeY2Fe10 cuboctahedra, and faces with twelve FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.51 Å. In the fifth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY4Fe8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. C is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C by Materials Project

Y2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.30 Å. Both Y–C bond lengths are 2.52 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.93–3.20 Å. In the third Y site, Y is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.41 Å. Both Y–C bond lengths are 2.49 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.01–3.34 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.79 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the third Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fourth Fe site, Fe is bonded to two Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with fourteen FeY2Fe10 cuboctahedra, edges with four FeY3Fe9 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are one shorter (2.53 Å) and two longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.84 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.63 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.85 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the ninth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with thirteen FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.61 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Y, seven Fe, and one C atom. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with eleven FeY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with eight FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.49 Å. In the thirteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with ten FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 62–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C2 by Materials Project

Y2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.06–3.35 Å. Both Y–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 Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.75 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with eleven FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with four FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. 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 (2.48 Å) and one longer (2.56 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two equivalent CY2Fe4 octahedra, and faces with nine FeY3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are two shorter (2.44 Å) and two longer (2.48 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 Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fourteen FeY3Fe9 cuboctahedra, edges with two equivalent FeY3Fe9 cuboctahedra, faces with ten FeY3Fe9 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe34C3 by Materials Project

Y4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Y–Fe bond distances ranging from 3.05–3.37 Å. Both Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.03–3.32 Å. The Y–C bond length is 2.53 Å. There are eighteen inequivalent Fe sites. In the first 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 2.41–2.73 Å. The Fe–C bond length is 1.86 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 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the third 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 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with nine FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two CY2Fe4 octahedra, and faces with ten FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.67 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with twelve FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.46 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with twelve FeY2Fe10 cuboctahedra, and faces with three CY2Fe4 octahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with fourteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.56 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with thirteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with fourteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with seven FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C3 by Materials Project

Y2Fe17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y 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) Y–Fe bond lengths. All Y–C bond lengths are 2.50 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with four equivalent FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, faces with four equivalent FeY2Fe10 cuboctahedra, and faces with four equivalent CY2Fe4 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 2.73 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 2.66 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 Y and thirteen Fe atoms. The Fe–Fe bond length is 2.37 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with two equivalent FeY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, and faces with four equivalent FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗