Materials Data on ZrNbB2 by Materials Project

Abstract

ZrNbB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Zr–B bond distances ranging from 2.52–2.70 Å. Nb2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.42–2.88 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Zr4+, three equivalent Nb2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr4+, four equivalent Nb2+, and two equivalent B3- atoms.