U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn3(OF2)2 by Materials Project
Abstract
Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1176480
- 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; Mn3(OF2)2; F-Mn-O
- OSTI Identifier:
- 1730735
- DOI:
- https://doi.org/10.17188/1730735
Citation Formats
The Materials Project. Materials Data on Mn3(OF2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1730735.
The Materials Project. Materials Data on Mn3(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1730735
The Materials Project. 2020.
"Materials Data on Mn3(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1730735. https://www.osti.gov/servlets/purl/1730735. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1730735,
title = {Materials Data on Mn3(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. Both Mn–O bond lengths are 1.95 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There is one shorter (1.96 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.15 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. Both Mn–O bond lengths are 2.19 Å. There are two shorter (2.11 Å) and two longer (2.21 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.},
doi = {10.17188/1730735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}