Materials Data on Hf10SiMo3 by Materials Project

Abstract

Hf10Mo3Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to three equivalent Mo and one Si atom. There are one shorter (2.90 Å) and two longer (3.18 Å) Hf–Mo bond lengths. The Hf–Si bond length is 2.69 Å. In the second Hf site, Hf is bonded in a 3-coordinate geometry to two equivalent Mo and one Si atom. Both Hf–Mo bond lengths are 2.87 Å. The Hf–Si bond length is 3.09 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Mo atoms. All Hf–Mo bond lengths are 2.79 Å. Mo is bonded in a 12-coordinate geometry to ten Hf and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.98 Å. Si is bonded in a 9-coordinate geometry to nine Hf atoms.