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Title: Materials Data on Mn12Ge4N3 by Materials Project

Abstract

Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two N atoms. Both Mn–Ge bond lengths are 2.47 Å. Both Mn–N bond lengths are 1.90 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. There are two shorter (2.55 Å) and two longer (2.61 Å) Mn–Ge bond lengths. The Mn–N bond length is 1.91 Å. In the third Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. All Mn–Ge bond lengths are 2.62 Å. The Mn–N bond length is 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four equivalent Ge and two N atoms. All Mn–Ge bond lengths are 2.62 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–N bond length. Ge is bonded in a 12-coordinate geometry to ten Mn atoms. There are three inequivalent N sites. In the first N site, N is bonded to six Mn atomsmore » to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 27°.« less

Authors:
Publication Date:
Other Number(s):
mp-1222504
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; Mn12Ge4N3; Ge-Mn-N
OSTI Identifier:
1708251
DOI:
https://doi.org/10.17188/1708251

Citation Formats

The Materials Project. Materials Data on Mn12Ge4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708251.
The Materials Project. Materials Data on Mn12Ge4N3 by Materials Project. United States. doi:https://doi.org/10.17188/1708251
The Materials Project. 2020. "Materials Data on Mn12Ge4N3 by Materials Project". United States. doi:https://doi.org/10.17188/1708251. https://www.osti.gov/servlets/purl/1708251. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1708251,
title = {Materials Data on Mn12Ge4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn12Ge4N3 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Ge and two N atoms. Both Mn–Ge bond lengths are 2.47 Å. Both Mn–N bond lengths are 1.90 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. There are two shorter (2.55 Å) and two longer (2.61 Å) Mn–Ge bond lengths. The Mn–N bond length is 1.91 Å. In the third Mn site, Mn is bonded in a single-bond geometry to four equivalent Ge and one N atom. All Mn–Ge bond lengths are 2.62 Å. The Mn–N bond length is 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four equivalent Ge and two N atoms. All Mn–Ge bond lengths are 2.62 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–N bond length. Ge is bonded in a 12-coordinate geometry to ten Mn atoms. There are three inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the second N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Mn atoms to form corner-sharing NMn6 octahedra. The corner-sharing octahedral tilt angles are 27°.},
doi = {10.17188/1708251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}