Materials Data on La(In2Ni)3 by Materials Project

Abstract

La(NiIn2)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to two equivalent Ni and thirteen In atoms. Both La–Ni bond lengths are 3.35 Å. There are a spread of La–In bond distances ranging from 3.33–3.92 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent La and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.58–2.75 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to one Ni and seven In atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–In bond distances ranging from 2.59–2.73 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent La, three equivalent Ni, and one In atom. The In–In bond length is 3.12 Å. In the second In site, In is bonded in a 12-coordinate geometry to three equivalent La, three equivalent Ni, and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.33 Å. In the third In site, In is bonded in a 1-coordinate geometry to two equivalent La, three Ni, and four equivalent In atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one La and six equivalent Ni atoms.