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Title: Materials Data on Mg4As6Ir7 by Materials Project

Abstract

Mg4Ir7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ir and six equivalent As atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, edges with six equivalent IrMg4As4 cuboctahedra, faces with six equivalent MgAs6Ir6 cuboctahedra, and faces with two equivalent IrAs6 octahedra. All Mg–Ir bond lengths are 2.89 Å. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent As atoms to form IrAs6 octahedra that share corners with twenty-four equivalent IrMg4As4 cuboctahedra and faces with eight equivalent MgAs6Ir6 cuboctahedra. All Ir–As bond lengths are 2.57 Å. In the second Ir site, Ir is bonded to four equivalent Mg and four equivalent As atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, corners with four equivalent IrAs6 octahedra, edges with two equivalent IrMg4As4 cuboctahedra, edges with four equivalent MgAs6Ir6 cuboctahedra, and faces with four equivalent IrMg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ir–As bond lengths are 2.55 Å. As is bonded in amore » 9-coordinate geometry to four equivalent Mg and five Ir atoms.« less

Publication Date:
Other Number(s):
mp-16544
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; Mg4As6Ir7; As-Ir-Mg
OSTI Identifier:
1192027
DOI:
10.17188/1192027

Citation Formats

The Materials Project. Materials Data on Mg4As6Ir7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192027.
The Materials Project. Materials Data on Mg4As6Ir7 by Materials Project. United States. doi:10.17188/1192027.
The Materials Project. 2020. "Materials Data on Mg4As6Ir7 by Materials Project". United States. doi:10.17188/1192027. https://www.osti.gov/servlets/purl/1192027. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1192027,
title = {Materials Data on Mg4As6Ir7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Ir7As6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ir and six equivalent As atoms to form MgAs6Ir6 cuboctahedra that share corners with twelve equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, edges with six equivalent IrMg4As4 cuboctahedra, faces with six equivalent MgAs6Ir6 cuboctahedra, and faces with two equivalent IrAs6 octahedra. All Mg–Ir bond lengths are 2.89 Å. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent As atoms to form IrAs6 octahedra that share corners with twenty-four equivalent IrMg4As4 cuboctahedra and faces with eight equivalent MgAs6Ir6 cuboctahedra. All Ir–As bond lengths are 2.57 Å. In the second Ir site, Ir is bonded to four equivalent Mg and four equivalent As atoms to form distorted IrMg4As4 cuboctahedra that share corners with eight equivalent MgAs6Ir6 cuboctahedra, corners with twelve equivalent IrMg4As4 cuboctahedra, corners with four equivalent IrAs6 octahedra, edges with two equivalent IrMg4As4 cuboctahedra, edges with four equivalent MgAs6Ir6 cuboctahedra, and faces with four equivalent IrMg4As4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Ir–As bond lengths are 2.55 Å. As is bonded in a 9-coordinate geometry to four equivalent Mg and five Ir atoms.},
doi = {10.17188/1192027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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