Materials Data on NaTi5O10 by Materials Project

Abstract

NaTi5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.49 Å. There are ten inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.13 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.33 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.28 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.29 Å. In the sixth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the seventh Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the eighth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the ninth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the tenth Ti+3.80+ site, Ti+3.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.80+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the tenth O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti+3.80+ atoms to form distorted corner-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Ti+3.80+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti+3.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti+3.80+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.80+ atoms.