Materials Data on Lu3BC3 by Materials Project

Abstract

Lu3BC3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C4- atoms to form LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, edges with four equivalent LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. There are a spread of Lu–C bond distances ranging from 2.29–2.58 Å. In the second Lu3+ site, Lu3+ is bonded to six C4- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Lu–C bond distances ranging from 2.47–2.55 Å. B3+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.46 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Lu3+ and one B3+ atom. In the second C4- site, C4- is bonded to six Lu3+ atoms to form a mixture of edge and corner-sharing CLu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.