Materials Data on V6Ga7 by Materials Project

Abstract

V6Ga7 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight Ga atoms. There are a spread of V–V bond distances ranging from 2.57–2.84 Å. There are a spread of V–Ga bond distances ranging from 2.63–2.78 Å. In the second V site, V is bonded in a 12-coordinate geometry to five V and seven Ga atoms. There are a spread of V–V bond distances ranging from 2.61–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.60–2.74 Å. In the third V site, V is bonded in a 12-coordinate geometry to six V and six Ga atoms. There are a spread of V–V bond distances ranging from 2.65–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.57–2.65 Å. In the fourth V site, V is bonded in a 12-coordinate geometry to nine V and three Ga atoms. There are a spread of V–V bond distances ranging from 2.56–2.73 Å. There are two shorter (2.65 Å) and one longer (2.73 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 12-coordinate geometry to eight V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.60–2.74 Å. There are a spread of V–Ga bond distances ranging from 2.64–2.73 Å. In the sixth V site, V is bonded in a 12-coordinate geometry to seven V and five Ga atoms. The V–V bond length is 2.62 Å. There are two shorter (2.67 Å) and three longer (2.70 Å) V–Ga bond lengths. In the seventh V site, V is bonded in a 1-coordinate geometry to four V and nine Ga atoms. There are a spread of V–Ga bond distances ranging from 2.67–3.12 Å. In the eighth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. The V–V bond length is 2.82 Å. There are a spread of V–Ga bond distances ranging from 2.64–3.13 Å. In the ninth V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are a spread of V–Ga bond distances ranging from 2.61–2.99 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.92 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to five V and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.07 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.78 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to five V and six Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.68 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms.