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Title: Materials Data on Mn3O5F by Materials Project

Abstract

Mn3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.07 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. The Mn–F bond length is 2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms tomore » form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Mn–F bond lengths. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. The Mn–F bond length is 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.« less

Publication Date:
Other Number(s):
mp-849466
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn3O5F; F-Mn-O
OSTI Identifier:
1308275
DOI:
https://doi.org/10.17188/1308275

Citation Formats

The Materials Project. Materials Data on Mn3O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308275.
The Materials Project. Materials Data on Mn3O5F by Materials Project. United States. doi:https://doi.org/10.17188/1308275
The Materials Project. 2020. "Materials Data on Mn3O5F by Materials Project". United States. doi:https://doi.org/10.17188/1308275. https://www.osti.gov/servlets/purl/1308275. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1308275,
title = {Materials Data on Mn3O5F by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3O5F is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. The Mn–F bond length is 2.07 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. The Mn–F bond length is 2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Mn–F bond lengths. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. The Mn–F bond length is 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.},
doi = {10.17188/1308275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}