DOI: 10.17188/1655699
title: Materials Data on Ba6Nb3HO14 by Materials Project

description: Ba6Nb3HO14 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.13 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with three NbO6 octahedra and corners with three equivalent NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Ba–O bond distances ranging from 2.67–2.80 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.13 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one BaO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 1.92–2.25 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent BaO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–66°. There is three shorter (1.87 Å) and one longer (1.89 Å) Nb–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom.