Materials Data on Hf2Ga3Co by Materials Project

Abstract

Hf2CoGa3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 3.24 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.22 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Co and nine Ga atoms. The Hf–Co bond length is 2.85 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.37 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.84 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.03 Å. In the fourth Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.75–3.11 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.70–3.43 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.43 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.74–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.71–3.35 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.46–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Hf, one Co, and five Ga atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Ga bond distances ranging from 2.37–2.67 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.77 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.54 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.64 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.76 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.69 Å. In the seventh Ga site, Ga is bonded to six Hf, two Co, and four Ga atoms to form face-sharing GaHf6Ga4Co2 cuboctahedra. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded to six Hf, one Co, and five Ga atoms to form distorted face-sharing GaHf6Ga5Co cuboctahedra.