Materials Data on Mn3Ni4Sb by Materials Project

Abstract

Mn3Ni4Sb is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Sb atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.79 Å. All Mn–Sb bond lengths are 3.03 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.53 Å) and six longer (2.55 Å) Mn–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to five Mn and three equivalent Sb atoms. All Ni–Sb bond lengths are 2.60 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sb atom. The Ni–Sb bond length is 2.69 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.