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Title: Materials Data on Mg14MoC by Materials Project

Abstract

Mg14MoC 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 in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (3.14 Å) and six longer (3.28 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mo and one C atom. There are one shorter (3.05 Å) and one longer (3.22 Å) Mg–Mo bond lengths. The Mg–C bond length is 2.34 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg, one Mo, and one C atom. The Mg–Mo bond length is 2.86 Å. The Mg–C bond length is 2.29 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and onemore » Mo atom. The Mg–Mo bond length is 2.82 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Mo atom. The Mg–Mo bond length is 3.02 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, an edgeedge with one CMg6 pentagonal pyramid, and faces with two equivalent CMg6 pentagonal pyramids. C is bonded to six Mg atoms to form distorted CMg6 pentagonal pyramids that share an edgeedge with one MoMg12 cuboctahedra and faces with two equivalent MoMg12 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1026590
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; Mg14MoC; C-Mg-Mo
OSTI Identifier:
1710838
DOI:
https://doi.org/10.17188/1710838

Citation Formats

The Materials Project. Materials Data on Mg14MoC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710838.
The Materials Project. Materials Data on Mg14MoC by Materials Project. United States. doi:https://doi.org/10.17188/1710838
The Materials Project. 2020. "Materials Data on Mg14MoC by Materials Project". United States. doi:https://doi.org/10.17188/1710838. https://www.osti.gov/servlets/purl/1710838. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710838,
title = {Materials Data on Mg14MoC by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14MoC 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 in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (3.14 Å) and six longer (3.28 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mo and one C atom. There are one shorter (3.05 Å) and one longer (3.22 Å) Mg–Mo bond lengths. The Mg–C bond length is 2.34 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg, one Mo, and one C atom. The Mg–Mo bond length is 2.86 Å. The Mg–C bond length is 2.29 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Mo atom. The Mg–Mo bond length is 2.82 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Mo atom. The Mg–Mo bond length is 3.02 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, an edgeedge with one CMg6 pentagonal pyramid, and faces with two equivalent CMg6 pentagonal pyramids. C is bonded to six Mg atoms to form distorted CMg6 pentagonal pyramids that share an edgeedge with one MoMg12 cuboctahedra and faces with two equivalent MoMg12 cuboctahedra.},
doi = {10.17188/1710838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}