Materials Data on Ga41Mo8 by Materials Project

Abstract

Mo8Ga41 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 ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.55–2.71 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.63–3.01 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal bipyramidal geometry to two equivalent Mo and six equivalent Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fourth 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 2.70–3.00 Å. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms.