Materials Data on TbWC2 by Materials Project

Abstract

TbWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to seven C4- atoms to form distorted TbC7 pentagonal bipyramids that share corners with four equivalent TbC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent TbC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent TbC7 pentagonal bipyramids. There are a spread of Tb–C bond distances ranging from 2.48–2.62 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent TbC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent TbC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.04–2.27 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Tb3+ and two equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CTb4W2 octahedra. The corner-sharing octahedra tilt angles range from 10–60°. In the second C4- site, C4- is bonded to three equivalent Tb3+ and three equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CTb3W3 octahedra. The corner-sharing octahedra tilt angles range from 10–60°.