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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti9O10 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9O10 by Materials Project

Ti9O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+2.22+ site, Ti+2.22+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with three TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six equivalent TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are four shorter (2.09 Å) and two longer (2.16 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.22+ atoms. In the second O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗