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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfB4Ir3 by Materials Project

HfIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to nine equivalent B atoms. There are three shorter (2.60 Å) and six longer (2.63 Å) Hf–B bond lengths. Ir is bonded in a 6-coordinate geometry to six B atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.46 Å. There are two inequivalent B sites. In the first B site, B is bonded in a body-centered cubic geometry to six equivalent Ir and two equivalent B atoms. Both B–B bond lengths are 1.76 Å. In the second B site, B is bonded in a 9-coordinate geometry to three equivalent Hf, four equivalent Ir, and two equivalent B atoms. Both B–B bond lengths are 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3B2Ir5 by Materials Project

Hf3Ir5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Hf–Ir bond distances ranging from 2.87–3.02 Å. There are one shorter (2.68 Å) and two longer (2.79 Å) Hf–B bond lengths. In the second Hf site, Hf is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Hf–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to six Hf and two equivalent B atoms. Both Ir–B bond lengths are 2.30 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent B atoms. All Ir–B bond lengths are 2.31 Å. B is bonded in a 9-coordinate geometry to three equivalent Hf and six Ir atoms.

36 MATERIALS SCIENCE↗