Materials Data on ZrAsOs by Materials Project

Abstract

ZrOsAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five As3- atoms. There are two shorter (3.00 Å) and four longer (3.13 Å) Zr–Os bond lengths. There are one shorter (2.76 Å) and four longer (2.82 Å) Zr–As bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four As3- atoms to form a mixture of distorted edge, face, and corner-sharing OsZr6As4Os2 cuboctahedra. Both Os–Os bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.58 Å) Os–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.