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Title: Materials Data on Ti11O18 by Materials Project

Abstract

Ti11O18 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.27+ sites. In the first Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the second Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the third Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fourth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the fifth Ti+3.27+more » site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the seventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eighth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the tenth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eleventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms.« less

Publication Date:
Other Number(s):
mp-760747
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; O-Ti; Ti11O18; crystal structure
OSTI Identifier:
1291694
DOI:
https://doi.org/10.17188/1291694

Citation Formats

Materials Data on Ti11O18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291694.
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Materials Data on Ti11O18 by Materials Project. United States. doi:https://doi.org/10.17188/1291694
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2020. "Materials Data on Ti11O18 by Materials Project". United States. doi:https://doi.org/10.17188/1291694. https://www.osti.gov/servlets/purl/1291694. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1291694,
title = {Materials Data on Ti11O18 by Materials Project},
abstractNote = {Ti11O18 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+3.27+ sites. In the first Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the second Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. In the third Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fourth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the fifth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the sixth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the seventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the eighth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the tenth Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the eleventh Ti+3.27+ site, Ti+3.27+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the sixth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the eleventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the fourteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Ti+3.27+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.27+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.27+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.27+ atoms.},
doi = {10.17188/1291694},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1291694
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