Materials Data on Rb3Nb20O34 by Materials Project

Abstract

Rb3Nb20O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.16 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.34 Å. There are twenty inequivalent Nb+3.25+ sites. In the first Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Nb–O bond distances ranging from 2.13–2.29 Å. In the second Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the third Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Nb–O bond distances ranging from 2.13–2.28 Å. In the fourth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the fifth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.12–2.27 Å. In the sixth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.11–2.28 Å. In the seventh Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.04–2.19 Å. In the eighth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the ninth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Nb–O bond distances ranging from 1.88–1.91 Å. In the tenth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the eleventh Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the twelfth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 2.12–2.27 Å. In the thirteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.11–2.27 Å. In the fourteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.10–2.27 Å. In the fifteenth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.17 Å. In the sixteenth Nb+3.25+ site, Nb+3.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO5 square pyramids and corners with three NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.14 Å. In the seventeenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.11–2.26 Å. In the eighteenth Nb+3.25+ site, Nb+3.25+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three NbO6 octahedra and corners with three NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Nb–O bond distances ranging from 1.88–1.92 Å. In the nineteenth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Nb–O bond distances ranging from 2.12–2.26 Å. In the twentieth Nb+3.25+ site, Nb+3.25+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two NbO6 octahedra, corners with six NbO5 square pyramids, a cornercorner with one NbO4 tetrahedra, and edges with two NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Nb–O bond distances ranging from 2.12–2.26 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Nb+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+ and two Nb+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two Nb+3.25+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+3.25+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the twenty-ninth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+3.25+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Nb+3.25+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Nb+3.25+ atoms. In the thirty-third O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms. In the thirty-fourth O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.25+ atoms.