Materials Data on Lu3Co2Si3 by Materials Project

Abstract

Lu3Co2Si3 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 Si4- atoms to form LuSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent LuSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Lu–Si bond distances ranging from 2.82–3.12 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.87–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent LuSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent LuSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Lu3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Lu3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.61 Å.