Materials Data on LaIn6Ni7 by Materials Project

Abstract

LaNi7In6 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ni and twelve In atoms. All La–Ni bond lengths are 3.28 Å. There are a spread of La–In bond distances ranging from 3.48–3.50 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to six Ni and six In atoms. There are two shorter (2.52 Å) and four longer (2.53 Å) Ni–Ni bond lengths. There are two shorter (2.65 Å) and four longer (2.88 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. Both Ni–Ni bond lengths are 2.74 Å. There are a spread of Ni–In bond distances ranging from 2.72–2.86 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to one La, five Ni, and five In atoms. There are a spread of Ni–Ni bond distances ranging from 2.57–2.84 Å. There are a spread of Ni–In bond distances ranging from 2.61–2.72 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent La, seven Ni, and two equivalent In atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to two equivalent La, six Ni, and five In atoms. The In–In bond length is 2.97 Å.