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Title: Materials Data on Mn3OF8 by Materials Project

Abstract

Mn3OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.83 Å. There are a spread of Mn–F bond distances ranging from 1.88–2.04 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.07 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.85 Å. There are a spread of Mn–Fmore » bond distances ranging from 1.90–2.07 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.85–2.05 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.81 Å. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.87–2.04 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.84 Å. There are a spread of Mn–F bond distances ranging from 1.89–1.99 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.07 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.08 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mn–F bond distances ranging from 1.87–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-849665
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; Mn3OF8; F-Mn-O
OSTI Identifier:
1308360
DOI:
https://doi.org/10.17188/1308360

Citation Formats

The Materials Project. Materials Data on Mn3OF8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308360.
The Materials Project. Materials Data on Mn3OF8 by Materials Project. United States. doi:https://doi.org/10.17188/1308360
The Materials Project. 2020. "Materials Data on Mn3OF8 by Materials Project". United States. doi:https://doi.org/10.17188/1308360. https://www.osti.gov/servlets/purl/1308360. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1308360,
title = {Materials Data on Mn3OF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.83 Å. There are a spread of Mn–F bond distances ranging from 1.88–2.04 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.07 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.85 Å. There are a spread of Mn–F bond distances ranging from 1.90–2.07 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.85–2.05 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.81 Å. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.87–2.04 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.84 Å. There are a spread of Mn–F bond distances ranging from 1.89–1.99 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.07 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.08 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mn–F bond distances ranging from 1.87–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms.},
doi = {10.17188/1308360},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}