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Title: Materials Data on HfMg14Sb by Materials Project

Abstract

Mg14HfSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Sb cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Sb cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra.more » There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Hf bond lengths. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with four equivalent SbHf2Mg10 cuboctahedra, corners with ten MgHf2Mg8Sb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Hf, and one Sb atom to form distorted MgHfMg10Sb cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one HfMg10Sb2 cuboctahedra, a faceface with one SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. The Mg–Hf bond length is 3.16 Å. The Mg–Sb bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SbHf2Mg10 cuboctahedra, faces with three equivalent HfMg10Sb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Sb bond length is 3.19 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Hf atom to form MgHfMg11 cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one HfMg10Sb2 cuboctahedra, faces with three equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Hf bond length is 3.17 Å. Hf is bonded to ten Mg and two equivalent Sb atoms to form distorted HfMg10Sb2 cuboctahedra that share corners with six equivalent HfMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with sixteen MgHfMg10Sb cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Hf–Sb bond lengths are 3.14 Å. Sb is bonded to ten Mg and two equivalent Hf atoms to form SbHf2Mg10 cuboctahedra that share corners with six equivalent SbHf2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with sixteen MgHfMg10Sb cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1026409
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; HfMg14Sb; Hf-Mg-Sb
OSTI Identifier:
1656170
DOI:
https://doi.org/10.17188/1656170

Citation Formats

The Materials Project. Materials Data on HfMg14Sb by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1656170.
The Materials Project. Materials Data on HfMg14Sb by Materials Project. United States. doi:https://doi.org/10.17188/1656170
The Materials Project. 2017. "Materials Data on HfMg14Sb by Materials Project". United States. doi:https://doi.org/10.17188/1656170. https://www.osti.gov/servlets/purl/1656170. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1656170,
title = {Materials Data on HfMg14Sb by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14HfSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Sb cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SbHf2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgHfMg10Sb cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Hf, and two equivalent Sb atoms to form distorted MgHf2Mg8Sb2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with fourteen MgHf2Mg8Sb2 cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgHf2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Hf bond lengths. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent HfMg10Sb2 cuboctahedra, corners with four equivalent SbHf2Mg10 cuboctahedra, corners with ten MgHf2Mg8Sb2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.18 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Hf, and one Sb atom to form distorted MgHfMg10Sb cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one HfMg10Sb2 cuboctahedra, a faceface with one SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. The Mg–Hf bond length is 3.16 Å. The Mg–Sb bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Sb atom to form distorted MgMg11Sb cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one SbHf2Mg10 cuboctahedra, faces with three equivalent HfMg10Sb2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Sb bond length is 3.19 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Hf atom to form MgHfMg11 cuboctahedra that share corners with eighteen MgHfMg10Sb cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one HfMg10Sb2 cuboctahedra, faces with three equivalent SbHf2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Hf bond length is 3.17 Å. Hf is bonded to ten Mg and two equivalent Sb atoms to form distorted HfMg10Sb2 cuboctahedra that share corners with six equivalent HfMg10Sb2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SbHf2Mg10 cuboctahedra, edges with sixteen MgHfMg10Sb cuboctahedra, faces with two equivalent SbHf2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Hf–Sb bond lengths are 3.14 Å. Sb is bonded to ten Mg and two equivalent Hf atoms to form SbHf2Mg10 cuboctahedra that share corners with six equivalent SbHf2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent HfMg10Sb2 cuboctahedra, edges with sixteen MgHfMg10Sb cuboctahedra, faces with two equivalent HfMg10Sb2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.},
doi = {10.17188/1656170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}