Materials Data on BaNb6HO16 by Materials Project

Abstract

(BaNb6O16)2H2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional and consists of two hydrogen molecules and one BaNb6O16 framework. In the BaNb6O16 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. There are two inequivalent Nb+4.83+ sites. In the first Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.49 Å. In the second Nb+4.83+ site, Nb+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.83+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Nb+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb+4.83+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Nb+4.83+ atoms.