Materials Data on Ti11O14 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291488· OSTI ID:1291488

Ti11O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ 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 2–9°. There are a spread of Ti–O bond distances ranging from 2.08–2.15 Å. In the second Ti+2.55+ site, Ti+2.55+ 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 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the third Ti+2.55+ site, Ti+2.55+ 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 2–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.10 Å. In the fourth Ti+2.55+ site, Ti+2.55+ 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 2–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.18 Å. In the fifth Ti+2.55+ site, Ti+2.55+ 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 3–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.14 Å. In the sixth Ti+2.55+ site, Ti+2.55+ 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 2–6°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the seventh Ti+2.55+ site, Ti+2.55+ 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 2–4°. There are a spread of Ti–O bond distances ranging from 2.05–2.11 Å. In the eighth Ti+2.55+ site, Ti+2.55+ 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 4–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. In the ninth Ti+2.55+ site, Ti+2.55+ 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 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the tenth Ti+2.55+ site, Ti+2.55+ 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 2–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the eleventh Ti+2.55+ site, Ti+2.55+ 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 3–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.15 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the seventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the ninth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the tenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the twelfth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the thirteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1291488
• Report Number(s): mp-759754
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Ti
Ti11O14
crystal structure