Materials Data on Hf3(CuSi)4 by Materials Project
Hf3(CuSi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.81 Å) and two longer (2.87 Å) Hf–Si bond lengths. In the second Hf4+ site, Hf4+ is bonded to six Si4- atoms to form edge-sharing HfSi6 octahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Hf–Si bond lengths. Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Si4- atoms. The Cu–Cu bond length is 2.47 Å. There are a spread of Cu–Si bond distances ranging from 2.33–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six Hf4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three Hf4+ and six equivalent Cu1+ atoms.