Materials Data on Hf3(CrGa2)2 by Materials Project

Abstract

Hf3(CrGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.92–3.12 Å. In the third Hf site, Hf is bonded in a 8-coordinate geometry to two equivalent Cr and eight Ga atoms. Both Hf–Cr bond lengths are 2.80 Å. There are a spread of Hf–Ga bond distances ranging from 2.76–3.25 Å. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.94 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–2.93 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.95 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–2.94 Å. In the sixth Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.88 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, two equivalent Cr, and five Ga atoms. There are one shorter (2.38 Å) and one longer (2.88 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.60 Å. In the second Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ga atoms. The Cr–Cr bond length is 2.47 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.71 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Hf and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.69 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, two equivalent Cr, and three Ga atoms. The Ga–Ga bond length is 2.62 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four Hf, four Cr, and one Ga atom. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.