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Title: Materials Data on Mg2VB2Ir5 by Materials Project

Abstract

Mg2VIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Ir bond distances ranging from 2.78–2.97 Å. There are one shorter (2.69 Å) and two longer (2.89 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Ir bond distances ranging from 2.78–2.97 Å. There are one shorter (2.69 Å) and two longer (2.89 Å) Mg–B bond lengths. V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four Mg, twomore » equivalent V, and two equivalent B atoms. Both Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.22 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1105469
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg2VB2Ir5; B-Ir-Mg-V
OSTI Identifier:
1747934
DOI:
https://doi.org/10.17188/1747934

Citation Formats

The Materials Project. Materials Data on Mg2VB2Ir5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747934.
The Materials Project. Materials Data on Mg2VB2Ir5 by Materials Project. United States. doi:https://doi.org/10.17188/1747934
The Materials Project. 2020. "Materials Data on Mg2VB2Ir5 by Materials Project". United States. doi:https://doi.org/10.17188/1747934. https://www.osti.gov/servlets/purl/1747934. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747934,
title = {Materials Data on Mg2VB2Ir5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2VIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Ir bond distances ranging from 2.78–2.97 Å. There are one shorter (2.69 Å) and two longer (2.89 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg, ten Ir, and three B atoms. Both Mg–Mg bond lengths are 2.92 Å. There are a spread of Mg–Ir bond distances ranging from 2.78–2.97 Å. There are one shorter (2.69 Å) and two longer (2.89 Å) Mg–B bond lengths. V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.60 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four Mg, two equivalent V, and two equivalent B atoms. Both Ir–B bond lengths are 2.18 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. All B–Ir bond lengths are 2.18 Å. In the second B site, B is bonded in a 7-coordinate geometry to three Mg and six Ir atoms. Both B–Ir bond lengths are 2.22 Å.},
doi = {10.17188/1747934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}