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Title: Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is three shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–Omore » bond distances ranging from 1.92–1.95 Å. The Mn–F bond length is 2.06 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. The Mn–F bond length is 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763008
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; Mn2O3F; F-Mn-O
OSTI Identifier:
1293107
DOI:
https://doi.org/10.17188/1293107

Citation Formats

The Materials Project. Materials Data on Mn2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293107.
The Materials Project. Materials Data on Mn2O3F by Materials Project. United States. doi:https://doi.org/10.17188/1293107
The Materials Project. 2020. "Materials Data on Mn2O3F by Materials Project". United States. doi:https://doi.org/10.17188/1293107. https://www.osti.gov/servlets/purl/1293107. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1293107,
title = {Materials Data on Mn2O3F by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is three shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. The Mn–F bond length is 2.06 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.91 Å) and four longer (1.94 Å) Mn–O bond length. The Mn–F bond length is 2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.},
doi = {10.17188/1293107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}