Materials Data on ZrB4Ir3 by Materials Project

Abstract

ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.62 Å) and six longer (2.64 Å) Zr–B bond lengths. Ir+3.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir+3.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four equivalent Ir+3.33+, and two equivalent B3- atoms. Both B–B bond lengths are 2.24 Å.