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Title: Materials Data on Mn6OF11 by Materials Project

Abstract

Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.17 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 45–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.53 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 51–56°. There aremore » a spread of Mn–F bond distances ranging from 2.11–2.21 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 50–62°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.26 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnOF5 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the seventh 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 45–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.19 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the ninth 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 49–54°. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the tenth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with four MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the eleventh Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.53 Å. In the twelfth 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 50–56°. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are twenty-two 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 trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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 trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a 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 distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the twenty-first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-764924
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; Mn6OF11; F-Mn-O
OSTI Identifier:
1295457
DOI:
https://doi.org/10.17188/1295457

Citation Formats

The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295457.
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The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1295457
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The Materials Project. 2020. "Materials Data on Mn6OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1295457. https://www.osti.gov/servlets/purl/1295457. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1295457,
title = {Materials Data on Mn6OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6OF11 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 1.87 Å. There are a spread of Mn–F bond distances ranging from 2.04–2.17 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 45–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.53 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 51–56°. There are a spread of Mn–F bond distances ranging from 2.11–2.21 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 50–62°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.26 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnOF5 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.19 Å. In the seventh 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 45–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.19 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the ninth 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 49–54°. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.23 Å. In the tenth Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with four MnF6 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 2.03–2.16 Å. In the eleventh Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.53 Å. In the twelfth 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 50–56°. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. There are twenty-two 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 trigonal planar geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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 trigonal planar geometry to three Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded in a 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 distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the twenty-first F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms.},
doi = {10.17188/1295457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1295457
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