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Title: Materials Data on Zr5In3Cu by Materials Project

Abstract

Zr5CuIn3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.15 Å. Cu is bonded to six Zr atoms to form distorted face-sharing CuZr6 octahedra. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Zr atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Zr atoms.

Publication Date:
Other Number(s):
mp-1189765
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; Zr5In3Cu; Cu-In-Zr
OSTI Identifier:
1757533
DOI:
https://doi.org/10.17188/1757533

Citation Formats

The Materials Project. Materials Data on Zr5In3Cu by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757533.
The Materials Project. Materials Data on Zr5In3Cu by Materials Project. United States. doi:https://doi.org/10.17188/1757533
The Materials Project. 2020. "Materials Data on Zr5In3Cu by Materials Project". United States. doi:https://doi.org/10.17188/1757533. https://www.osti.gov/servlets/purl/1757533. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757533,
title = {Materials Data on Zr5In3Cu by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5CuIn3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.15 Å. Cu is bonded to six Zr atoms to form distorted face-sharing CuZr6 octahedra. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Zr atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Zr atoms.},
doi = {10.17188/1757533},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}