Materials Data on HfSiOs by Materials Project

Abstract

HfOsSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.85–2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.95 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to four Os and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Os bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.73 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to six Os and five Si atoms. There are a spread of Hf–Os bond distances ranging from 2.88–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.76 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Hf, one Os, and four Si atoms. The Os–Os bond length is 2.87 Å. There are a spread of Os–Si bond distances ranging from 2.47–2.55 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to six Hf, two equivalent Os, and four Si atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Os–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Os atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Os atoms.