Materials Data on Cr3Ga4 by Materials Project

Abstract

Cr3Ga4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to four equivalent Cr and eight Ga atoms. All Cr–Cr bond lengths are 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.65–2.79 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and seven Ga atoms. The Cr–Cr bond length is 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.49–2.53 Å. In the third Cr site, Cr is bonded in a 11-coordinate geometry to three Cr and eight Ga atoms. Both Cr–Cr bond lengths are 2.43 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.80 Å. In the fourth Cr site, Cr is bonded in a 9-coordinate geometry to two Cr and seven Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.52–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to six Cr atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.93 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr and two Ga atoms. The Ga–Ga bond length is 2.53 Å.