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Title: Materials Data on Ti20(AlSi3)3 by Materials Project

Abstract

Ti20(AlSi3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. Both Ti–Al bond lengths are 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.67 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.68 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Ti–Al bond lengths. There are a spread of Ti–Si bond distances ranging from 2.63–2.69 Å. In the fourth Ti site, Ti is bonded in amore » 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.66 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.75 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.56 Å) and two longer (2.82 Å) Ti–Si bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.55 Å) and two longer (2.83 Å) Ti–Si bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.64 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. Both Ti–Al bond lengths are 2.62 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ti–Si bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.63 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.80 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.72 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.80 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.60–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Ti atoms. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217242
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; Ti20(AlSi3)3; Al-Si-Ti
OSTI Identifier:
1740822
DOI:
https://doi.org/10.17188/1740822

Citation Formats

The Materials Project. Materials Data on Ti20(AlSi3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740822.
The Materials Project. Materials Data on Ti20(AlSi3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740822
The Materials Project. 2020. "Materials Data on Ti20(AlSi3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740822. https://www.osti.gov/servlets/purl/1740822. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740822,
title = {Materials Data on Ti20(AlSi3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti20(AlSi3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. Both Ti–Al bond lengths are 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.67 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.68 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Ti–Al bond lengths. There are a spread of Ti–Si bond distances ranging from 2.63–2.69 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.66 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.75 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.56 Å) and two longer (2.82 Å) Ti–Si bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.55 Å) and two longer (2.83 Å) Ti–Si bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.64 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. Both Ti–Al bond lengths are 2.62 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ti–Si bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.63 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.80 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.72 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.80 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.60–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Ti atoms. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms.},
doi = {10.17188/1740822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}