DOI: 10.17188/1729020
title: Materials Data on Sr3Li4Nb6O20 by Materials Project

description: Li4Sr3Nb6O20 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.74 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.05 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.83 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are four shorter (2.77 Å) and eight longer (2.83 Å) Sr–O bond lengths. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fifth O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two equivalent Nb5+ atoms.