Materials Data on HfPOs by Materials Project

Abstract

HfOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Hf–Os bond lengths. There are one shorter (2.67 Å) and four longer (2.73 Å) Hf–P bond lengths. Os1- is bonded to six equivalent Hf4+, two equivalent Os1-, and four P3- atoms to form a mixture of distorted edge, corner, and face-sharing OsHf6P4Os2 cuboctahedra. Both Os–Os bond lengths are 2.76 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Hf4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to three equivalent Hf4+ and six equivalent Os1- atoms.