Materials Data on Lu5Re2C7 by Materials Project

Abstract

Lu5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five C+3.14- atoms to form distorted LuC5 square pyramids that share corners with five equivalent LuC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with four equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Lu–C bond distances ranging from 2.33–2.50 Å. In the second Lu3+ site, Lu3+ is bonded to six C+3.14- atoms to form LuC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent LuC6 octahedra, edges with eight equivalent LuC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.42 Å) and two longer (2.61 Å) Lu–C bond lengths. Re+3.50+ is bonded to four C+3.14- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent LuC6 octahedra, corners with four equivalent LuC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one LuC6 octahedra, and edges with four equivalent LuC5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.05 Å) and two longer (2.13 Å) Re–C bond lengths. There are four inequivalent C+3.14- sites. In the first C+3.14- site, C+3.14- is bonded to five Lu3+ and one C+3.14- atom to form a mixture of edge and corner-sharing CLu5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The C–C bond length is 1.36 Å. In the second C+3.14- site, C+3.14- is bonded in a linear geometry to two equivalent C+3.14- atoms. In the third C+3.14- site, C+3.14- is bonded to four Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C+3.14- site, C+3.14- is bonded to four equivalent Lu3+ and two equivalent Re+3.50+ atoms to form a mixture of edge and corner-sharing CLu4Re2 octahedra. The corner-sharing octahedra tilt angles range from 2–28°.