Materials Data on Na2Ti2O5 by Materials Project

Abstract

Na2Ti2O5 is Chalcostibite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.86 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms.