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Title: Materials Data on TiCrSi4 by Materials Project

Abstract

TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.70 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.70 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.69 Å. In the second Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.52–2.69 Å. In the third Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances rangingmore » from 2.48–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.76 Å.« less

Publication Date:
Other Number(s):
mp-1216927
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiCrSi4; Cr-Si-Ti
OSTI Identifier:
1656274
DOI:
https://doi.org/10.17188/1656274

Citation Formats

The Materials Project. Materials Data on TiCrSi4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656274.
The Materials Project. Materials Data on TiCrSi4 by Materials Project. United States. doi:https://doi.org/10.17188/1656274
The Materials Project. 2020. "Materials Data on TiCrSi4 by Materials Project". United States. doi:https://doi.org/10.17188/1656274. https://www.osti.gov/servlets/purl/1656274. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1656274,
title = {Materials Data on TiCrSi4 by Materials Project},
author = {The Materials Project},
abstractNote = {TiCrSi4 is Titanium Disilicide-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.54–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.70 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Ti–Si bond distances ranging from 2.56–2.70 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.47–2.69 Å. In the second Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.52–2.69 Å. In the third Cr4+ site, Cr4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Cr–Si bond distances ranging from 2.48–2.69 Å. There are six inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.73 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to two Ti4+, three equivalent Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.68 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to one Ti4+, four Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.75 Å. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the sixth Si2- site, Si2- is bonded in a 10-coordinate geometry to four Ti4+, one Cr4+, and five Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.76 Å.},
doi = {10.17188/1656274},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}