Materials Data on LaYC3 by Materials Project

Abstract

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.