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Title: Materials Data on Zr5(In2Rh)2 by Materials Project

Abstract

Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread ofmore » Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-632693
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; Zr5(In2Rh)2; In-Rh-Zr
OSTI Identifier:
1279336
DOI:
10.17188/1279336

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr5(In2Rh)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279336.
Persson, Kristin, & Project, Materials. Materials Data on Zr5(In2Rh)2 by Materials Project. United States. doi:10.17188/1279336.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr5(In2Rh)2 by Materials Project". United States. doi:10.17188/1279336. https://www.osti.gov/servlets/purl/1279336. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1279336,
title = {Materials Data on Zr5(In2Rh)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.},
doi = {10.17188/1279336},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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