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Title: Materials Data on Mg14NbNi by Materials Project

Abstract

Mg14NbNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. Both Mg–Ni bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, cornersmore » with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are two shorter (3.04 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six MgMg10Nb2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1028349
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; Mg14NbNi; Mg-Nb-Ni
OSTI Identifier:
1672092
DOI:
https://doi.org/10.17188/1672092

Citation Formats

The Materials Project. Materials Data on Mg14NbNi by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1672092.
The Materials Project. Materials Data on Mg14NbNi by Materials Project. United States. doi:https://doi.org/10.17188/1672092
The Materials Project. 2017. "Materials Data on Mg14NbNi by Materials Project". United States. doi:https://doi.org/10.17188/1672092. https://www.osti.gov/servlets/purl/1672092. Pub date:Thu May 18 00:00:00 EDT 2017
@article{osti_1672092,
title = {Materials Data on Mg14NbNi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14NbNi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NiMg12 cuboctahedra, edges with eight MgMg10Ni2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. Both Mg–Ni bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nb atoms to form distorted MgMg10Nb2 cuboctahedra that share corners with four equivalent NiMg12 cuboctahedra, corners with fourteen MgMg10Ni2 cuboctahedra, edges with two equivalent NbMg12 cuboctahedra, edges with eight MgMg10Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.19 Å. Both Mg–Nb bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.95–3.31 Å. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Nb, and one Ni atom. There are two shorter (3.04 Å) and two longer (3.13 Å) Mg–Mg bond lengths. The Mg–Nb bond length is 3.04 Å. The Mg–Ni bond length is 2.94 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Ni2 cuboctahedra, faces with three equivalent NbMg12 cuboctahedra, faces with three equivalent NiMg12 cuboctahedra, and faces with eight MgMg10Ni2 cuboctahedra. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with six equivalent NbMg12 cuboctahedra, corners with twelve equivalent MgMg10Ni2 cuboctahedra, edges with six MgMg10Nb2 cuboctahedra, faces with two equivalent NiMg12 cuboctahedra, and faces with twelve MgMg10Nb2 cuboctahedra. Ni is bonded to twelve Mg atoms to form NiMg12 cuboctahedra that share corners with six equivalent NiMg12 cuboctahedra, corners with twelve MgMg10Nb2 cuboctahedra, edges with six equivalent MgMg10Ni2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with twelve MgMg10Ni2 cuboctahedra.},
doi = {10.17188/1672092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}