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Title: Materials Data on Ti3Cr3Si5 by Materials Project

Abstract

Ti3Cr3Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Si4- atoms to form TiSi6 pentagonal pyramids that share corners with three equivalent CrSi7 pentagonal bipyramids, corners with three equivalent TiSi6 pentagonal pyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. There are a spread of Ti–Si bond distances ranging from 2.58–2.67 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.68 Å) and two longer (3.03 Å) Ti–Si bond lengths. There are two inequivalent Cr+2.67+ sites. In the first 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 equivalent TiSi6 pentagonal pyramids, an edgeedge with one CrSi7 pentagonal bipyramid, and faces with four equivalent TiSi6 pentagonal pyramids. There are a spread of Cr–Si bond distances ranging from 2.46–2.73 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and sixmore » Si4- atoms. Both Cr–Cr bond lengths are 2.47 Å. There are a spread of Cr–Si bond distances ranging from 2.41–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ti4+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ti4+, two equivalent Cr+2.67+, and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti4+ and five Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to four Ti4+ and three Cr+2.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1217231
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:
1652317
DOI:
https://doi.org/10.17188/1652317

Citation Formats

The Materials Project. Materials Data on Ti3Cr3Si5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652317.
The Materials Project. Materials Data on Ti3Cr3Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1652317
The Materials Project. 2019. "Materials Data on Ti3Cr3Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1652317. https://www.osti.gov/servlets/purl/1652317. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652317,
title = {Materials Data on Ti3Cr3Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Cr3Si5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Si4- atoms to form TiSi6 pentagonal pyramids that share corners with three equivalent CrSi7 pentagonal bipyramids, corners with three equivalent TiSi6 pentagonal pyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent CrSi7 pentagonal bipyramids, and a faceface with one TiSi6 pentagonal pyramid. There are a spread of Ti–Si bond distances ranging from 2.58–2.67 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are four shorter (2.68 Å) and two longer (3.03 Å) Ti–Si bond lengths. There are two inequivalent Cr+2.67+ sites. In the first 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 equivalent TiSi6 pentagonal pyramids, an edgeedge with one CrSi7 pentagonal bipyramid, and faces with four equivalent TiSi6 pentagonal pyramids. There are a spread of Cr–Si bond distances ranging from 2.46–2.73 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded in a 8-coordinate geometry to two equivalent Cr+2.67+ and six Si4- atoms. Both Cr–Cr bond lengths are 2.47 Å. There are a spread of Cr–Si bond distances ranging from 2.41–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ti4+ and six Cr+2.67+ atoms. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ti4+, two equivalent Cr+2.67+, and two equivalent Si4- atoms. There are one shorter (2.36 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Ti4+ and five Cr+2.67+ atoms. In the fourth Si4- site, Si4- is bonded in a 7-coordinate geometry to four Ti4+ and three Cr+2.67+ atoms.},
doi = {10.17188/1652317},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}