Materials Data on Ga40Mo8Au by Materials Project

Abstract

Mo8AuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Au and nine Ga atoms. The Mo–Au bond length is 3.04 Å. There are a spread of Mo–Ga bond distances ranging from 2.61–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.71 Å. Au is bonded in a distorted octahedral geometry to two equivalent Mo and six equivalent Ga atoms. All Au–Ga bond lengths are 2.78 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.98 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Au, and two equivalent Ga atoms.