DOI: 10.17188/1208256
title: Materials Data on Ba4Nb14O23 by Materials Project

description: Ba4Nb14O23 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with two equivalent NbO5 square pyramids, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with six NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Nb+2.71+ sites. In the first Nb+2.71+ site, Nb+2.71+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.02–2.10 Å. In the second Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.11–2.19 Å. In the third Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the fourth Nb+2.71+ site, Nb+2.71+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 2.09–2.23 Å. In the fifth Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are three shorter (2.11 Å) and one longer (2.18 Å) Nb–O bond lengths. In the sixth Nb+2.71+ site, Nb+2.71+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.14 Å) Nb–O bond lengths. In the seventh Nb+2.71+ site, Nb+2.71+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Nb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.71+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.71+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.71+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.71+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.71+ atoms.