Materials Data on Ce3(Si4Ni)2 by Materials Project

Abstract

Ce3Ni2Si8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 12-coordinate geometry to sixteen Si2- atoms. There are a spread of Ce–Si bond distances ranging from 3.16–3.28 Å. In the second Ce4+ site, Ce4+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Ce–Si bond distances ranging from 3.08–3.19 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to four Ce4+, two equivalent Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Ce4+, two equivalent Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.45 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Ce4+ and five Si2- atoms. The Si–Si bond length is 2.36 Å.