Materials Data on Ga40Mo8C by Materials Project

Abstract

Mo8Ga40C 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 three shorter (2.57 Å) and six longer (2.62 Å) Mo–Ga bond lengths. 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 2.58–2.80 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 (3.02 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 atoms. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Mo and one C atom. The Ga–C bond length is 2.43 Å. C is bonded in an octahedral geometry to six equivalent Ga atoms.