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Title: Materials Data on Zr3TiCu2 by Materials Project

Abstract

Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.

Publication Date:
Other Number(s):
mp-1215384
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; Zr3TiCu2; Cu-Ti-Zr
OSTI Identifier:
1757499
DOI:
https://doi.org/10.17188/1757499

Citation Formats

The Materials Project. Materials Data on Zr3TiCu2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757499.
The Materials Project. Materials Data on Zr3TiCu2 by Materials Project. United States. doi:https://doi.org/10.17188/1757499
The Materials Project. 2020. "Materials Data on Zr3TiCu2 by Materials Project". United States. doi:https://doi.org/10.17188/1757499. https://www.osti.gov/servlets/purl/1757499. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757499,
title = {Materials Data on Zr3TiCu2 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.},
doi = {10.17188/1757499},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}