DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mn4Ga3Cu2 by Materials Project

Abstract

Mn4Cu2Ga3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Ga atoms to form a mixture of distorted face and corner-sharing MnMn6Ga5 trigonal bipyramids. All Mn–Mn bond lengths are 2.75 Å. There are a spread of Mn–Ga bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Cu, and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Cu bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. The Mn–Mn bond length is 2.58 Å. All Mn–Cu bond lengths are 2.77 Å. There are three shorter (2.75 Å) and three longer (2.77 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. Theremore » are a spread of Mn–Mn bond distances ranging from 2.58–2.75 Å. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.68 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.66 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.67 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Mn and two Cu atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Mn and four Cu atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to eight Mn and three equivalent Cu atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1222076
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; Mn4Ga3Cu2; Cu-Ga-Mn
OSTI Identifier:
1652919
DOI:
https://doi.org/10.17188/1652919

Citation Formats

The Materials Project. Materials Data on Mn4Ga3Cu2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652919.
The Materials Project. Materials Data on Mn4Ga3Cu2 by Materials Project. United States. doi:https://doi.org/10.17188/1652919
The Materials Project. 2020. "Materials Data on Mn4Ga3Cu2 by Materials Project". United States. doi:https://doi.org/10.17188/1652919. https://www.osti.gov/servlets/purl/1652919. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652919,
title = {Materials Data on Mn4Ga3Cu2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn4Cu2Ga3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded to six Mn and five Ga atoms to form a mixture of distorted face and corner-sharing MnMn6Ga5 trigonal bipyramids. All Mn–Mn bond lengths are 2.75 Å. There are a spread of Mn–Ga bond distances ranging from 2.42–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Mn, six Cu, and six Ga atoms. There are one shorter (2.64 Å) and one longer (2.70 Å) Mn–Mn bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Cu bond lengths. There are three shorter (2.76 Å) and three longer (2.78 Å) Mn–Ga bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. The Mn–Mn bond length is 2.58 Å. All Mn–Cu bond lengths are 2.77 Å. There are three shorter (2.75 Å) and three longer (2.77 Å) Mn–Ga bond lengths. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.75 Å. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to five Mn, three equivalent Cu, and six Ga atoms. All Mn–Cu bond lengths are 2.79 Å. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Ga bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.68 Å. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.66 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to six equivalent Mn and five Ga atoms. There are three shorter (2.42 Å) and two longer (2.67 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six equivalent Mn and five Cu atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Mn and two Cu atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Mn and four Cu atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to eight Mn and three equivalent Cu atoms.},
doi = {10.17188/1652919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}