Materials Data on Hf4CuSi3 by Materials Project
Hf4CuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to one Cu and six Si atoms. The Hf–Cu bond length is 2.79 Å. There are four shorter (2.71 Å) and two longer (2.92 Å) Hf–Si bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cu and five Si atoms. Both Hf–Cu bond lengths are 2.89 Å. There are one shorter (2.70 Å) and four longer (2.74 Å) Hf–Si bond lengths. In the third Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cu and three Si atoms. All Hf–Cu bond lengths are 2.74 Å. There are one shorter (2.71 Å) and two longer (2.89 Å) Hf–Si bond lengths. In the fourth Hf site, Hf is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.93 Å. Cu is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Cu–Si bond lengths are 2.38 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Cu atoms.