Materials Data on Na11Ti20O40 by Materials Project

Abstract

Na11Ti20O40 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are five shorter (2.44 Å) and one longer (2.45 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.40 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.37 Å) and four longer (2.39 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.37 Å) and four longer (2.40 Å) Na–O bond lengths. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–O bond distances ranging from 2.37–2.41 Å. In the eleventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six TiO6 octahedra, edges with four NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. There are twenty inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NaO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 2.04–2.08 Å. In the thirteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the fourteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the fifteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.07–2.09 Å. In the sixteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.09 Å. In the seventeenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are one shorter (2.08 Å) and five longer (2.09 Å) Ti–O bond lengths. In the eighteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ti–O bond distances ranging from 2.06–2.10 Å. In the nineteenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO6 octahedra, edges with six NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ti–O bond distances ranging from 2.02–2.08 Å. In the twentieth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.45+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 trigonal pyramids, and edges with three ONa2Ti3 square pyramids. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, edges with five ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.45+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with four equivalent ONaTi3 trigonal pyramids, edges with five ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In t