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Title: Materials Data on Mg14NbCr by Materials Project

Abstract

Mg14NbCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2more » cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Nb, and one Cr atom to form distorted MgMg10NbCr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. The Mg–Nb bond length is 3.06 Å. The Mg–Cr bond length is 3.07 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1026535
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; Mg14NbCr; Cr-Mg-Nb
OSTI Identifier:
1652614
DOI:
https://doi.org/10.17188/1652614

Citation Formats

The Materials Project. Materials Data on Mg14NbCr by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652614.
The Materials Project. Materials Data on Mg14NbCr by Materials Project. United States. doi:https://doi.org/10.17188/1652614
The Materials Project. 2017. "Materials Data on Mg14NbCr by Materials Project". United States. doi:https://doi.org/10.17188/1652614. https://www.osti.gov/servlets/purl/1652614. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1652614,
title = {Materials Data on Mg14NbCr by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14NbCr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form MgMg10Nb2 cuboctahedra that share corners with four equivalent CrMg12 cuboctahedra, corners with fourteen MgMg10Cr2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with sixteen MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.18 Å. Both Mg–Nb bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.16 Å. Both Mg–Cr bond lengths are 3.16 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form MgMg10Cr2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Nb2 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with sixteen MgMg10Cr2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Mg bond lengths. Both Mg–Cr bond lengths are 3.16 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Nb, and one Cr atom to form distorted MgMg10NbCr cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with two equivalent CrMg12 cuboctahedra, edges with fourteen MgMg10Nb2 cuboctahedra, a faceface with one NbMg12 cuboctahedra, a faceface with one CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. The Mg–Nb bond length is 3.06 Å. The Mg–Cr bond length is 3.07 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent CrMg12 cuboctahedra, and faces with fourteen MgMg10Nb2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve MgMg10Cr2 cuboctahedra, edges with eighteen MgMg10Nb2 cuboctahedra, faces with two equivalent CrMg12 cuboctahedra, and faces with eighteen MgMg10Nb2 cuboctahedra. Cr is bonded to twelve Mg atoms to form CrMg12 cuboctahedra that share corners with six equivalent CrMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with eighteen MgMg10Cr2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eighteen MgMg10Cr2 cuboctahedra.},
doi = {10.17188/1652614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}