Materials Data on Na5Ti12O24 by Materials Project

Abstract

Na5Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.12–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.45 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.10–2.37 Å. There are eight inequivalent Ti+3.58+ sites. In the first Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the second Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.11 Å. In the third Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.99–2.07 Å. In the fourth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the fifth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the sixth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Ti–O bond distances ranging from 2.00–2.03 Å. In the seventh Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.08 Å. In the eighth Ti+3.58+ site, Ti+3.58+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, and edges with two ONa2Ti3 square pyramids. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form ONaTi3 tetrahedra that share corners with two equivalent ONa2Ti3 square pyramids, corners with two equivalent ONaTi3 tetrahedra, corners with two ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two equivalent ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two equivalent ONa2Ti3 square pyramids, and edges with two equivalent ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded to two Na1+ and three Ti+3.58+ atoms to form ONa2Ti3 square pyramids that share corners with two ONaTi3 tetrahedra, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, edges with two ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with four ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, edges with two equivalent ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Ti+3.58+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.58+ atoms. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form distorted ONaTi3 trigonal pyramids that share corners with two equivalent ONa2Ti3 square pyramids, corners with two ONaTi3 tetrahedra, corners with two equivalent ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and edges with two equivalent ONaTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.58+ atoms to form a mixture of corner and edge-sharing ONaTi3 tetrahedra.