Materials Data on Ga40SnMo8 by Materials Project

Abstract

Mo8Ga40Sn 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 9-coordinate geometry to nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.59–2.68 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 2.57–2.70 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 (2.90 Å) and six longer (3.04 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 2.75–3.00 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 three Ga atoms. The Ga–Ga bond length is 2.87 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.75 Å) and one longer (3.02 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, five Ga, and one Sn atom. The Ga–Sn bond length is 2.85 Å. Sn is bonded in a distorted octahedral geometry to six equivalent Ga atoms.