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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2YC6 by Materials Project

La2YC6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.60–2.88 Å. Y3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.47–2.77 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a distorted linear geometry to two equivalent La3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five equivalent La3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent La3+, two equivalent Y3+, and one C+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaYC3 by Materials Project

LaYC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine C2- atoms. There are a spread of La–C bond distances ranging from 2.64–2.90 Å. Y3+ is bonded in a 6-coordinate geometry to six C2- atoms. There are three shorter (2.60 Å) and three longer (2.69 Å) Y–C bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to two equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa2Y2C trigonal bipyramids that share corners with twelve equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa4Y2C pentagonal bipyramids, and edges with four equivalent CLa2Y2C trigonal bipyramids. The C–C bond length is 1.34 Å. In the second C2- site, C2- is bonded to four equivalent La3+, two equivalent Y3+, and one C2- atom to form distorted CLa4Y2C pentagonal bipyramids that share corners with eight equivalent CLa4Y2C pentagonal bipyramids, corners with twelve equivalent CLa2Y2C trigonal bipyramids, edges with two equivalent CLa4Y2C pentagonal bipyramids, edges with three equivalent CLa2Y2C trigonal bipyramids, and faces with four equivalent CLa4Y2C pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4YC10 by Materials Project

La4YC10 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.86 Å. In the second La3+ site, La3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.61–2.91 Å. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.60–2.86 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four La3+, one Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five La3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent La3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(YC3)2 by Materials Project

La(YC3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of La–C bond distances ranging from 2.62–2.87 Å. Y3+ is bonded in a 10-coordinate geometry to ten C+1.50- atoms. There are a spread of Y–C bond distances ranging from 2.43–2.76 Å. There are three inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent La3+, two equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to five equivalent Y3+ and one C+1.50- atom. The C–C bond length is 1.30 Å. In the third C+1.50- site, C+1.50- is bonded in a 2-coordinate geometry to two equivalent La3+, three equivalent Y3+, and one C+1.50- atom.

36 MATERIALS SCIENCE↗