Materials Data on NiSb6Ru by Materials Project

Abstract

RuNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ru4+ is bonded to six Sb1- atoms to form RuSb6 octahedra that share corners with two equivalent RuSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.61 Å) and two longer (2.62 Å) Ru–Sb bond lengths. Ni2+ is bonded to six Sb1- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent RuSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.60 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths.