Materials Data on TiMn(Ni2Sn)2 by Materials Project

Abstract

TiMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.58 Å) and six longer (2.62 Å) Ti–Ni bond lengths. All Ti–Sn bond lengths are 3.06 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.65 Å) and two longer (2.67 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. All Ni–Ti bond lengths are 2.62 Å. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Mn, and eight Ni atoms.