Materials Data on Ga40Mo8S by Materials Project

Abstract

Mo8Ga40S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 2.59–2.83 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 2.59–2.81 Å. In the third 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 2.59–2.82 Å. In the fourth 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 2.59–2.81 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 2.82 Å. The Ga–S bond length is 2.35 Å. In the third Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo atoms. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to two Mo, two equivalent Ga, and one S atom. Both Ga–Ga bond lengths are 3.03 Å. The Ga–S bond length is 2.36 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and four Ga atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and eight Ga atoms. There are two shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo and four Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the eleventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the twelfth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.79 Å. In the thirteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.78 Å. In the fourteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and six Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Ga–Ga bond lengths. S is bonded in a square co-planar geometry to four Ga atoms.