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Title: Materials Data on TiAs2 by Materials Project

Abstract

TiAs2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Ti–As bond distances ranging from 2.57–2.85 Å. In the second Ti4+ site, Ti4+ is bonded to seven As2- atoms to form a mixture of distorted edge and face-sharing TiAs7 pentagonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.56–2.74 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second As2- site, As2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the third As2- site, As2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the fourth As2- site, As2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.

Publication Date:
Other Number(s):
mp-672228
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; TiAs2; As-Ti
OSTI Identifier:
1281787
DOI:
10.17188/1281787

Citation Formats

The Materials Project. Materials Data on TiAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281787.
The Materials Project. Materials Data on TiAs2 by Materials Project. United States. doi:10.17188/1281787.
The Materials Project. 2020. "Materials Data on TiAs2 by Materials Project". United States. doi:10.17188/1281787. https://www.osti.gov/servlets/purl/1281787. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281787,
title = {Materials Data on TiAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiAs2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven As2- atoms. There are a spread of Ti–As bond distances ranging from 2.57–2.85 Å. In the second Ti4+ site, Ti4+ is bonded to seven As2- atoms to form a mixture of distorted edge and face-sharing TiAs7 pentagonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.56–2.74 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a 5-coordinate geometry to five Ti4+ atoms. In the second As2- site, As2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the third As2- site, As2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the fourth As2- site, As2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.},
doi = {10.17188/1281787},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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