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Title: Materials Data on Zr(TiGa2)2 by Materials Project

Abstract

Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Gamore » atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1025304
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; Zr(TiGa2)2; Ga-Ti-Zr
OSTI Identifier:
1355248
DOI:
10.17188/1355248

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr(TiGa2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1355248.
Persson, Kristin, & Project, Materials. Materials Data on Zr(TiGa2)2 by Materials Project. United States. doi:10.17188/1355248.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr(TiGa2)2 by Materials Project". United States. doi:10.17188/1355248. https://www.osti.gov/servlets/purl/1355248. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1355248,
title = {Materials Data on Zr(TiGa2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.82 Å) and eight longer (3.29 Å) Zr–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.74 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.58 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are two shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Zr, four equivalent Ti, and four Ga atoms. There are one shorter (2.58 Å) and two longer (2.91 Å) Ga–Ga bond lengths.},
doi = {10.17188/1355248},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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