Materials Data on Sr22Nb10O47 by Materials Project

Abstract

Sr22Nb10O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra, a cornercorner with one SrO6 pentagonal pyramid, corners with three equivalent NbO5 trigonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Sr–O bond distances ranging from 2.41–2.76 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.82 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.21 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Sr–O bond distances ranging from 2.39–2.77 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.13 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.84 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.04 Å. In the eleventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Sr–O bond distances ranging from 2.38–2.51 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.83 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.17 Å. In the fourteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Sr–O bond distances ranging from 2.40–2.70 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.24 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.02 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.08 Å. In the nineteenth Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Sr–O bond distances ranging from 2.38–2.55 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one SrO6 octahedra, corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the twenty-second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one SrO6 pentagonal pyramid, an edgeedge with one SrO6 octahedra, an edgeedge with one SrO6 pentagonal pyramid, edges with two equivalent NbO5 trigonal bipyramids, a faceface with one NbO6 octahedra, and a faceface with one SrO6 pentagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.46–2.86 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and edges with two equivalent SrO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–71°. There are a spread of Nb–O bond distances ranging from 1.88–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Nb–O bond distances ranging from 1.98–2.11 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Nb–O bond distances ranging from 1.89–2.11 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.58 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.35 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Nb–O bond distances ranging from 1.99–2.09 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with three equivalent SrO6 octahedra and a cornercorner with one NbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Nb–O bond distances ranging from 1.89–2.10 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.83–2.48 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.89–2.29 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO6 octahedra, corners with three equivalent SrO6 pentagonal pyramids, and a faceface with one SrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Nb5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the forty-first O2- site, O2- is bonded in