Materials Data on CeSi4Ni9 by Materials Project

Abstract

CeNi9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.27 Å. There are three inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.50 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, nine Ni+1.44+, and one Si4- atom. The Si–Si bond length is 2.68 Å.