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Title: Materials Data on Ca6MnN5 by Materials Project

Abstract

Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.74 Å. Mn3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Mn3+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1192578
Report Number(s):
mp-17577
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ca6MnN5; Ca-Mn-N

Citation Formats

The Materials Project. Materials Data on Ca6MnN5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192578.
The Materials Project. Materials Data on Ca6MnN5 by Materials Project. United States. https://doi.org/10.17188/1192578
The Materials Project. 2020. "Materials Data on Ca6MnN5 by Materials Project". United States. https://doi.org/10.17188/1192578. https://www.osti.gov/servlets/purl/1192578.
@article{osti_1192578,
title = {Materials Data on Ca6MnN5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca6MnN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.74 Å. Mn3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.78 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Mn3+ atom.},
doi = {10.17188/1192578},
url = {https://www.osti.gov/biblio/1192578}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}