Materials Data on Ti9O10 by Materials Project

Abstract

Ti9O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.53 Å. In the second Ti+2.22+ site, Ti+2.22+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 2.04–2.14 Å. In the fifth Ti+2.22+ site, Ti+2.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.07–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five Ti+2.22+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+2.22+ atoms. In the third O2- site, O2- is bonded to four Ti+2.22+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one OTi5 trigonal bipyramid, a cornercorner with one OTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ti+2.22+ atoms. In the fifth O2- site, O2- is bonded to five Ti+2.22+ atoms to form OTi5 trigonal bipyramids that share a cornercorner with one OTi4 trigonal pyramid and edges with two equivalent OTi5 trigonal bipyramids.