Materials Data on DyWC2 by Materials Project

Abstract

DyWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded to seven C4- atoms to form distorted DyC7 pentagonal bipyramids that share corners with four equivalent DyC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent DyC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent DyC7 pentagonal bipyramids. There are a spread of Dy–C bond distances ranging from 2.46–2.60 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent DyC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent DyC7 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 Dy3+ and two equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CDy4W2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Dy3+ and three equivalent W5+ atoms to form a mixture of edge, face, and corner-sharing CDy3W3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.