DOI: 10.17188/1655960
title: Materials Data on Hf3(Ga2Cu)2 by Materials Project

description: Hf3(CuGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to five Cu and seven Ga atoms. There are a spread of Hf–Cu bond distances ranging from 2.86–3.15 Å. There are a spread of Hf–Ga bond distances ranging from 2.86–3.09 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are a spread of Hf–Cu bond distances ranging from 2.91–3.10 Å. There are a spread of Hf–Ga bond distances ranging from 2.85–3.19 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.98 Å) and one longer (3.10 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.84–3.20 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are a spread of Hf–Cu bond distances ranging from 2.85–3.16 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.06 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (2.89 Å) and one longer (2.93 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.86–3.26 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.95 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.85–3.25 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. The Cu–Cu bond length is 2.47 Å. There are two shorter (2.42 Å) and one longer (2.63 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.41–2.62 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.61 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. There are two shorter (2.43 Å) and one longer (2.62 Å) Cu–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. There are two shorter (2.51 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, three Cu, and one Ga atom. The Ga–Ga bond length is 2.54 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.57 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.53 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, three Cu, and one Ga atom. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms.