Materials Data on NbBOs by Materials Project

Abstract

NbOsB crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 11-coordinate geometry to six Os2- and five B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.77–2.88 Å. There are a spread of Nb–B bond distances ranging from 2.35–2.71 Å. In the second Nb5+ site, Nb5+ is bonded in a 10-coordinate geometry to four Os2- and six B3- atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Nb–Os bond lengths. There are a spread of Nb–B bond distances ranging from 2.34–2.40 Å. In the third Nb5+ site, Nb5+ is bonded in a 2-coordinate geometry to eight Os2- and four B3- atoms. There are a spread of Nb–Os bond distances ranging from 2.80–2.92 Å. There are a spread of Nb–B bond distances ranging from 2.44–2.77 Å. There are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.24 Å) and one longer (2.58 Å) Os–B bond lengths. In the second Os2- site, Os2- is bonded in a 2-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.23 Å) and one longer (2.46 Å) Os–B bond lengths. In the third Os2- site, Os2- is bonded in a 9-coordinate geometry to six Nb5+ and three B3- atoms. There are two shorter (2.26 Å) and one longer (2.45 Å) Os–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, one Os2-, and two B3- atoms. There is one shorter (1.89 Å) and one longer (1.95 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three Nb5+ and six Os2- atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six Nb5+, two Os2-, and one B3- atom.