Materials Data on InNi2Sn by Materials Project

Abstract

Ni2InSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are two shorter (2.61 Å) and two longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.70 Å. There are two shorter (2.61 Å) and two longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two equivalent Sn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Ni–Ni bond lengths. All Ni–In bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.61 Å. In the third Ni site, Ni is bonded in a distorted q6 geometry to four Ni, four In, and two Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Ni–In bond lengths. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted q6 geometry to four Ni, two equivalent In, and four Sn atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.68 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ni, two equivalent In, and one Sn atom. Both In–In bond lengths are 3.02 Å. The In–Sn bond length is 3.05 Å. In the second In site, In is bonded in a 9-coordinate geometry to six Ni, one In, and two equivalent Sn atoms. The In–In bond length is 3.02 Å. Both In–Sn bond lengths are 3.03 Å. In the third In site, In is bonded in a 9-coordinate geometry to six Ni and three In atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ni and three In atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms. In the third Sn site, Sn is bonded in a hexagonal planar geometry to six Ni atoms.