Materials Data on TbSi3Ni8 by Materials Project

Abstract

TbNi8Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.12–3.32 Å. There are five inequivalent Ni+1.12+ sites. In the first Ni+1.12+ site, Ni+1.12+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.54 Å. In the second Ni+1.12+ site, Ni+1.12+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.33–2.36 Å. In the third Ni+1.12+ site, Ni+1.12+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.35–2.48 Å. In the fourth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.57 Å) and two longer (2.66 Å) Ni–Si bond lengths. In the fifth Ni+1.12+ site, Ni+1.12+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Tb3+, nine Ni+1.12+, and one Si4- atom. The Si–Si bond length is 2.66 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to two equivalent Tb3+ and ten Ni+1.12+ atoms.