skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ti2Cu3 by Materials Project

Abstract

Ti2Cu3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to six Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.66–3.14 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to ten Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.62–2.66 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five Cu atoms. There are four shorter (2.55 Å) and one longer (2.79 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Ti and five Cu atoms. All Cu–Cu bond lengths are 2.57 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ti and four equivalent Cu atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622570
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; Ti2Cu3; Cu-Ti
OSTI Identifier:
1278141
DOI:
10.17188/1278141

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti2Cu3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278141.
Persson, Kristin, & Project, Materials. Materials Data on Ti2Cu3 by Materials Project. United States. doi:10.17188/1278141.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti2Cu3 by Materials Project". United States. doi:10.17188/1278141. https://www.osti.gov/servlets/purl/1278141. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1278141,
title = {Materials Data on Ti2Cu3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti2Cu3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to six Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.66–3.14 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to ten Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.62–2.66 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five Cu atoms. There are four shorter (2.55 Å) and one longer (2.79 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Ti and five Cu atoms. All Cu–Cu bond lengths are 2.57 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ti and four equivalent Cu atoms.},
doi = {10.17188/1278141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: