Materials Data on YWC2 by Materials Project

Abstract

YWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven C4- atoms to form distorted YC7 pentagonal bipyramids that share corners with four equivalent YC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent YC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. There are a spread of Y–C bond distances ranging from 2.46–2.61 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent YC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent YC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.03–2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Y3+ and two equivalent W5+ atoms to form a mixture of edge, corner, and face-sharing CY4W2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Y3+ and three equivalent W5+ atoms to form a mixture of edge, corner, and face-sharing CY3W3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.