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Title: Materials Data on Ti3Cr3Si5 by Materials Project

Abstract

Ti3Cr3Si5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share a cornercorner with one CrSi7 pentagonal bipyramid, corners with nine TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.60–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with three equivalent CrSi7 pentagonal bipyramids, corners with seven TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.77 Å. In the third Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with two equivalent CrSi7 pentagonal bipyramids, corners with six TiSi7 pentagonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent CrSi7 pentagonal bipyramids, faces with two equivalent CrSi7more » pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.43–2.73 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.40–2.56 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to seven Si4- atoms to form distorted CrSi7 pentagonal bipyramids that share corners with two equivalent CrSi7 pentagonal bipyramids, corners with six TiSi7 pentagonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent CrSi7 pentagonal bipyramids, and faces with six TiSi7 pentagonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.37–2.69 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti4+, four Cr+2.67+, and three Si4- atoms. There are one shorter (2.57 Å) and two longer (2.73 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ti4+, two equivalent Cr+2.67+, and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to five Ti4+ and four equivalent Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti4+ and five Cr+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti4+, four Cr+2.67+, and three Si4- atoms. The Si–Si bond length is 2.39 Å.« less

Publication Date:
Other Number(s):
mp-1217236
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; Ti3Cr3Si5; Cr-Si-Ti
OSTI Identifier:
1664155
DOI:
https://doi.org/10.17188/1664155

Citation Formats

The Materials Project. Materials Data on Ti3Cr3Si5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664155.
The Materials Project. Materials Data on Ti3Cr3Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1664155
The Materials Project. 2019. "Materials Data on Ti3Cr3Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1664155. https://www.osti.gov/servlets/purl/1664155. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664155,
title = {Materials Data on Ti3Cr3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Cr3Si5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share a cornercorner with one CrSi7 pentagonal bipyramid, corners with nine TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.60–2.77 Å. In the second Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form TiSi7 pentagonal bipyramids that share corners with three equivalent CrSi7 pentagonal bipyramids, corners with seven TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.56–2.77 Å. In the third Ti4+ site, Ti4+ is bonded to seven Si4- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with two equivalent CrSi7 pentagonal bipyramids, corners with six TiSi7 pentagonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent CrSi7 pentagonal bipyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and faces with four TiSi7 pentagonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.43–2.73 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.40–2.56 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to seven Si4- atoms to form distorted CrSi7 pentagonal bipyramids that share corners with two equivalent CrSi7 pentagonal bipyramids, corners with six TiSi7 pentagonal bipyramids, edges with two equivalent TiSi7 pentagonal bipyramids, edges with two equivalent CrSi7 pentagonal bipyramids, and faces with six TiSi7 pentagonal bipyramids. There are a spread of Cr–Si bond distances ranging from 2.37–2.69 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti4+, four Cr+2.67+, and three Si4- atoms. There are one shorter (2.57 Å) and two longer (2.73 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ti4+, two equivalent Cr+2.67+, and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to five Ti4+ and four equivalent Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti4+ and five Cr+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to three Ti4+, four Cr+2.67+, and three Si4- atoms. The Si–Si bond length is 2.39 Å.},
doi = {10.17188/1664155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}