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Title: Materials Data on Ce2MnN3F by Materials Project

Abstract

Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ andmore » one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1226975
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; Ce2MnN3F; Ce-F-Mn-N
OSTI Identifier:
1652742
DOI:
https://doi.org/10.17188/1652742

Citation Formats

The Materials Project. Materials Data on Ce2MnN3F by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652742.
The Materials Project. Materials Data on Ce2MnN3F by Materials Project. United States. doi:https://doi.org/10.17188/1652742
The Materials Project. 2019. "Materials Data on Ce2MnN3F by Materials Project". United States. doi:https://doi.org/10.17188/1652742. https://www.osti.gov/servlets/purl/1652742. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1652742,
title = {Materials Data on Ce2MnN3F by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ and one Mn2+ atom.},
doi = {10.17188/1652742},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}