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Title: Materials Data on Ti2As4W3 by Materials Project

Abstract

Ti2W3As4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ti–As bond distances ranging from 2.76–2.81 Å. In the second Ti3+ site, Ti3+ is bonded to five As3- atoms to form distorted TiAs5 trigonal bipyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.50–2.60 Å. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five As3- atoms to form WAs5 square pyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.59–2.64 Å. In the second W2+ site, W2+ is bonded to five As3- atoms to form distorted WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with fourmore » equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.55–2.61 Å. In the third W2+ site, W2+ is bonded to five As3- atoms to form WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.56–2.65 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two Ti3+ and four W2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to one Ti3+ and five W2+ atoms. In the fourth As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Ti3+ and three W2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217145
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; Ti2As4W3; As-Ti-W
OSTI Identifier:
1746321
DOI:
https://doi.org/10.17188/1746321

Citation Formats

The Materials Project. Materials Data on Ti2As4W3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746321.
The Materials Project. Materials Data on Ti2As4W3 by Materials Project. United States. doi:https://doi.org/10.17188/1746321
The Materials Project. 2020. "Materials Data on Ti2As4W3 by Materials Project". United States. doi:https://doi.org/10.17188/1746321. https://www.osti.gov/servlets/purl/1746321. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746321,
title = {Materials Data on Ti2As4W3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2W3As4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a rectangular see-saw-like geometry to four As3- atoms. There are a spread of Ti–As bond distances ranging from 2.76–2.81 Å. In the second Ti3+ site, Ti3+ is bonded to five As3- atoms to form distorted TiAs5 trigonal bipyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of Ti–As bond distances ranging from 2.50–2.60 Å. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five As3- atoms to form WAs5 square pyramids that share corners with eight WAs5 trigonal bipyramids, edges with two equivalent WAs5 square pyramids, edges with two equivalent TiAs5 trigonal bipyramids, and edges with two WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.59–2.64 Å. In the second W2+ site, W2+ is bonded to five As3- atoms to form distorted WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.55–2.61 Å. In the third W2+ site, W2+ is bonded to five As3- atoms to form WAs5 trigonal bipyramids that share corners with four equivalent WAs5 square pyramids, corners with four equivalent TiAs5 trigonal bipyramids, an edgeedge with one WAs5 square pyramid, an edgeedge with one TiAs5 trigonal bipyramid, and edges with four WAs5 trigonal bipyramids. There are a spread of W–As bond distances ranging from 2.56–2.65 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to two Ti3+ and four W2+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three Ti3+ and three W2+ atoms. In the third As3- site, As3- is bonded in a distorted hexagonal planar geometry to one Ti3+ and five W2+ atoms. In the fourth As3- site, As3- is bonded in a distorted hexagonal planar geometry to three Ti3+ and three W2+ atoms.},
doi = {10.17188/1746321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}