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Title: Materials Data on SrMg6Nb by Materials Project

Abstract

SrMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Nb atoms to form distorted MgSr2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Nb2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.26 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. There are one shorter (2.89 Å) and onemore » longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Nb2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1016329
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; SrMg6Nb; Mg-Nb-Sr
OSTI Identifier:
1698478
DOI:
https://doi.org/10.17188/1698478

Citation Formats

The Materials Project. Materials Data on SrMg6Nb by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698478.
The Materials Project. Materials Data on SrMg6Nb by Materials Project. United States. doi:https://doi.org/10.17188/1698478
The Materials Project. 2020. "Materials Data on SrMg6Nb by Materials Project". United States. doi:https://doi.org/10.17188/1698478. https://www.osti.gov/servlets/purl/1698478. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698478,
title = {Materials Data on SrMg6Nb by Materials Project},
author = {The Materials Project},
abstractNote = {SrMg6Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent NbMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Nb2 cuboctahedra, and faces with four equivalent NbMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.24–3.43 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Nb atoms to form distorted MgSr2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Nb2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.26 Å. There are one shorter (3.23 Å) and one longer (3.25 Å) Mg–Nb bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.07 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Nb atoms. Both Mg–Nb bond lengths are 3.09 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Nb2 cuboctahedra.},
doi = {10.17188/1698478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}