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Title: Materials Data on TiSi5O13 by Materials Project

Abstract

TiSi5O13 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.93 Å) and four longer (1.95 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths aremore » 1.62 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ti atoms. In the second O site, O is bonded in a linear geometry to two Ti atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199408
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; TiSi5O13; O-Si-Ti
OSTI Identifier:
1706794
DOI:
https://doi.org/10.17188/1706794

Citation Formats

The Materials Project. Materials Data on TiSi5O13 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706794.
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The Materials Project. Materials Data on TiSi5O13 by Materials Project. United States. doi:https://doi.org/10.17188/1706794
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The Materials Project. 2019. "Materials Data on TiSi5O13 by Materials Project". United States. doi:https://doi.org/10.17188/1706794. https://www.osti.gov/servlets/purl/1706794. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1706794,
title = {Materials Data on TiSi5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {TiSi5O13 is quartz (alpha)-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.93 Å) and four longer (1.95 Å) Ti–O bond length. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.03 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a linear geometry to two Ti atoms. In the second O site, O is bonded in a linear geometry to two Ti atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom.},
doi = {10.17188/1706794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1706794
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