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Title: Materials Data on Zr5GaPb3 by Materials Project

Abstract

Zr5GaPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ga and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGa2Pb5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Pb bond distances ranging from 3.03–3.20 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

Publication Date:
Other Number(s):
mp-1189448
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; Zr5GaPb3; Ga-Pb-Zr
OSTI Identifier:
1653012
DOI:
https://doi.org/10.17188/1653012

Citation Formats

The Materials Project. Materials Data on Zr5GaPb3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653012.
The Materials Project. Materials Data on Zr5GaPb3 by Materials Project. United States. doi:https://doi.org/10.17188/1653012
The Materials Project. 2020. "Materials Data on Zr5GaPb3 by Materials Project". United States. doi:https://doi.org/10.17188/1653012. https://www.osti.gov/servlets/purl/1653012. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1653012,
title = {Materials Data on Zr5GaPb3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5GaPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ga and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGa2Pb5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Pb bond distances ranging from 3.03–3.20 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1653012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}