Materials Data on Tb3Co2Si3 by Materials Project

Abstract

Tb3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to five Si4- atoms to form TbSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent TbSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.88 Å) and one longer (3.24 Å) Tb–Si bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.95–3.27 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 TbSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent TbSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.33–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tb3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tb3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.81 Å.