Materials Data on Hf4USi4 by Materials Project

UHf4Si4 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. U is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of U–Si bond distances ranging from 2.85–3.18 Å. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.63–2.77 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.65–2.76 Å. In the third Hf site, Hf is bonded to six Si atoms to form distorted corner-sharing HfSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Hf–Si bond distances ranging from 2.74–2.90 Å. 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 2.76–3.15 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one U, seven Hf, and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. The Si–Si bond length is 2.53 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent U, six Hf, and one Si atom.