Materials Data on Ti19O30 by Materials Project

doi:10.17188/1291564

Title: Materials Data on Ti19O30 by Materials Project

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Abstract

Ti19O30 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ti+3.16+ sites. In the first Ti+3.16+ site, Ti+3.16+ 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 31–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.16+ site, Ti+3.16+ 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 31–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the third Ti+3.16+ site, Ti+3.16+ 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 47–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the fourth Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-760075

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Ti19O30; O-Ti

OSTI Identifier:: 1291564

DOI:: https://doi.org/10.17188/1291564

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                    The Materials Project. Materials Data on Ti19O30 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291564.

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                    The Materials Project. Materials Data on Ti19O30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291564

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                    The Materials Project. 2020.  
"Materials Data on Ti19O30 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291564.  https://www.osti.gov/servlets/purl/1291564. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1291564,

  title        = {Materials Data on Ti19O30 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti19O30 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ti+3.16+ sites. In the first Ti+3.16+ site, Ti+3.16+ 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 31–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the second Ti+3.16+ site, Ti+3.16+ 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 31–61°. There are a spread of Ti–O bond distances ranging from 1.92–2.15 Å. In the third Ti+3.16+ site, Ti+3.16+ 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 47–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.08 Å. In the fourth Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. In the fifth Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the sixth Ti+3.16+ site, Ti+3.16+ 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 46–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.11 Å. In the seventh Ti+3.16+ site, Ti+3.16+ 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 43–58°. There are a spread of Ti–O bond distances ranging from 1.99–2.09 Å. In the eighth Ti+3.16+ site, Ti+3.16+ 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 1.93–2.12 Å. In the ninth Ti+3.16+ site, Ti+3.16+ 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 45–57°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the tenth Ti+3.16+ site, Ti+3.16+ 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 30–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the eleventh Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the twelfth Ti+3.16+ site, Ti+3.16+ 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 44–58°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the thirteenth Ti+3.16+ site, Ti+3.16+ 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 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fifteenth Ti+3.16+ site, Ti+3.16+ 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 45–58°. There are a spread of Ti–O bond distances ranging from 2.00–2.11 Å. In the sixteenth Ti+3.16+ site, Ti+3.16+ 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 47–57°. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the seventeenth Ti+3.16+ site, Ti+3.16+ 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 44–60°. There are a spread of Ti–O bond distances ranging from 2.01–2.09 Å. In the eighteenth Ti+3.16+ site, Ti+3.16+ 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 47–60°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. In the nineteenth Ti+3.16+ site, Ti+3.16+ 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 30–60°. There are a spread of Ti–O bond distances ranging from 1.93–2.20 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.16+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.16+ 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+3.16+ 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+3.16+ atoms. In the ninth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twelfth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.16+ atoms. In the sixteenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twentieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.16+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.16+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.16+ atoms. In the thirtieth O2- site, O2- is bonded to four Ti+3.16+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids.},

  doi          = {10.17188/1291564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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