Materials Data on Tb4Si7 by Materials Project

Abstract

Tb4Si7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.25 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted q4 geometry to ten Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 3.03–3.16 Å. In the third Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of edge and face-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.06–3.13 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–2.99 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.35 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 7-coordinate geometry to six Tb3+ and one Si+1.71- atom. The Si–Si bond length is 2.31 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.31 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.34 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two equivalent Si+1.71- atoms.