Materials Data on Mn5Ni8Sn3 by Materials Project

Abstract

Mn5Ni8Sn3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.44–2.64 Å. All Mn–Sn bond lengths are 3.00 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.56 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Ni–Mn bond distances ranging from 2.44–2.59 Å. The Ni–Sn bond length is 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.63 Å. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Mn and eight Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.