Materials Data on Na9Ti20O40 by Materials Project

Abstract

Na9Ti20O40 is Spinel-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. All Na–O bond lengths are 2.16 Å. In the third Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.16 Å. There are five inequivalent Ti+3.55+ sites. In the first Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the third Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.06 Å. In the fourth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. In the fifth Ti+3.55+ site, Ti+3.55+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three equivalent Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three equivalent Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.55+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.55+ atoms.