Materials Data on Sr3Li4Nb6O20 by Materials Project
Li4Sr3Nb6O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.74 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.74 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.73 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–3.07 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.97 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 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 1–12°. 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 four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. In the fifth 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 1–12°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to four 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 in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two 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 to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to three Sr2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sr2+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Sr2+, and two Nb5+ atoms.