Materials Data on Ga9Ni13 by Materials Project

Abstract

Ni13Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.70 Å. There are a spread of Ni–Ga bond distances ranging from 2.38–2.53 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.65 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.63 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Ni and seven Ga atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.96 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. Both Ni–Ni bond lengths are 2.49 Å. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the fifth Ni site, Ni is bonded to six Ni and six Ga atoms to form face-sharing NiGa6Ni6 cuboctahedra. There are four shorter (2.50 Å) and two longer (2.61 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to six Ni and six Ga atoms to form a mixture of face and corner-sharing NiGa6Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms.