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Title: Materials Data on Mg14MnC by Materials Project

Abstract

Mg14MnC 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 3.03–3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Mn, and one C atom. Both Mg–Mg bond lengths are 2.96 Å. There are one shorter (3.09 Å) and one longer (3.19 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Mn, and one C atom. There are one shorter (3.19 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 2.94 Å. The Mg–C bond lengthmore » is 2.44 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Mn atom. The Mg–Mn bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Mn, and one C atom. The Mg–Mn bond length is 2.98 Å. The Mg–C bond length is 2.79 Å. Mn is bonded to twelve Mg atoms to form corner-sharing MnMg12 cuboctahedra. C is bonded in a 6-coordinate geometry to eight Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1028143
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; Mg14MnC; C-Mg-Mn
OSTI Identifier:
1705942
DOI:
https://doi.org/10.17188/1705942

Citation Formats

The Materials Project. Materials Data on Mg14MnC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705942.
The Materials Project. Materials Data on Mg14MnC by Materials Project. United States. doi:https://doi.org/10.17188/1705942
The Materials Project. 2020. "Materials Data on Mg14MnC by Materials Project". United States. doi:https://doi.org/10.17188/1705942. https://www.osti.gov/servlets/purl/1705942. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705942,
title = {Materials Data on Mg14MnC by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14MnC 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 3.03–3.19 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Mn, and one C atom. Both Mg–Mg bond lengths are 2.96 Å. There are one shorter (3.09 Å) and one longer (3.19 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.52 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, one Mn, and one C atom. There are one shorter (3.19 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–Mn bond length is 2.94 Å. The Mg–C bond length is 2.44 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to nine Mg and one Mn atom. The Mg–Mn bond length is 2.88 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Mn, and one C atom. The Mg–Mn bond length is 2.98 Å. The Mg–C bond length is 2.79 Å. Mn is bonded to twelve Mg atoms to form corner-sharing MnMg12 cuboctahedra. C is bonded in a 6-coordinate geometry to eight Mg atoms.},
doi = {10.17188/1705942},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}