Materials Data on La12(ReC3)5 by Materials Project

Abstract

La12Re5C15 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a rectangular see-saw-like geometry to four C+3.47- atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) La–C bond lengths. In the second La3+ site, La3+ is bonded to six C+3.47- atoms to form distorted LaC6 square pyramids that share corners with six equivalent LaC6 square pyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC6 square pyramids, and faces with two equivalent LaC8 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.56–2.98 Å. In the third La3+ site, La3+ is bonded to eight C+3.47- atoms to form distorted LaC8 hexagonal bipyramids that share corners with four equivalent LaC8 hexagonal bipyramids, edges with two equivalent LaC8 hexagonal bipyramids, edges with four equivalent LaC6 square pyramids, and faces with four equivalent LaC6 square pyramids. There are a spread of La–C bond distances ranging from 2.75–2.97 Å. There are two inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.47- atoms. There is one shorter (1.94 Å) and two longer (2.05 Å) Re–C bond length. In the second Re+3.20+ site, Re+3.20+ is bonded in a trigonal planar geometry to three equivalent C+3.47- atoms. All Re–C bond lengths are 1.91 Å. There are four inequivalent C+3.47- sites. In the first C+3.47- site, C+3.47- is bonded in a 6-coordinate geometry to four La3+, one Re+3.20+, and one C+3.47- atom. The C–C bond length is 1.36 Å. In the second C+3.47- site, C+3.47- is bonded to four La3+ and two equivalent Re+3.20+ atoms to form CLa4Re2 octahedra that share corners with four equivalent CLa4Re2 octahedra and edges with four equivalent CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 1–33°. In the third C+3.47- site, C+3.47- is bonded in a 7-coordinate geometry to six La3+ and one C+3.47- atom. In the fourth C+3.47- site, C+3.47- is bonded to five La3+ and one Re+3.20+ atom to form a mixture of distorted edge and corner-sharing CLa5Re octahedra. The corner-sharing octahedra tilt angles range from 9–38°.