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Title: Materials Data on Mn6OF11 by Materials Project

Abstract

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.17 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.44 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra andmore » edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.24 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.« less

Publication Date:
Other Number(s):
mp-849672
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; Mn6OF11; F-Mn-O
OSTI Identifier:
1308366
DOI:
https://doi.org/10.17188/1308366

Citation Formats

The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308366.
The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1308366
The Materials Project. 2020. "Materials Data on Mn6OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1308366. https://www.osti.gov/servlets/purl/1308366. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1308366,
title = {Materials Data on Mn6OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6OF11 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.05–2.17 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.44 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mn–F bond distances ranging from 2.11–2.24 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Mn–O bond length is 2.08 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms.},
doi = {10.17188/1308366},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}