DOI: 10.17188/1290111
title: Materials Data on BaNb3NO7 by Materials Project

description: BaNb3NO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Ba–N bond lengths are 2.71 Å. There are two shorter (2.81 Å) and two longer (2.88 Å) Ba–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and two O2- atoms to form distorted NbN3O2 trigonal bipyramids that share corners with three NbNO5 octahedra, corners with four BaO6 pentagonal pyramids, and corners with two equivalent NbN3O2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–69°. There is one shorter (1.80 Å) and two longer (2.08 Å) Nb–N bond length. There are one shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbNO5 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four BaO6 pentagonal pyramids, a cornercorner with one NbN3O2 trigonal bipyramid, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.