Materials Data on HfTaB2 by Materials Project

Abstract

HfTaB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of Hf–B bond distances ranging from 2.48–2.67 Å. Ta is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of Ta–B bond distances ranging from 2.42–2.81 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Hf, four equivalent Ta, and two equivalent B atoms. Both B–B bond lengths are 1.86 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Hf, three equivalent Ta, and two equivalent B atoms.