U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Mn2P2O8F3 by Materials Project
Abstract
Li3Mn2P2O8F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.30 Å) and two longer (2.36 Å) Li–O bond lengths. There are one shorter (2.36 Å) and two longer (2.56 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four equivalent O2- and three F1- atoms. All Li–O bond lengths are 2.33 Å. There are one shorter (2.17 Å) and two longer (2.30 Å) Li–F bond lengths. Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share a cornercorner with one MnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.01 Å) and two longer (2.06 Å) Mn–O bond lengths. There is one shorter (1.95 Å) and one longer (1.99 Å) Mn–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763728
- 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; Li3Mn2P2O8F3; F-Li-Mn-O-P
- OSTI Identifier:
- 1293833
- DOI:
- https://doi.org/10.17188/1293833
Citation Formats
The Materials Project. Materials Data on Li3Mn2P2O8F3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1293833.
The Materials Project. Materials Data on Li3Mn2P2O8F3 by Materials Project. United States. doi:https://doi.org/10.17188/1293833
The Materials Project. 2017.
"Materials Data on Li3Mn2P2O8F3 by Materials Project". United States. doi:https://doi.org/10.17188/1293833. https://www.osti.gov/servlets/purl/1293833. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1293833,
title = {Materials Data on Li3Mn2P2O8F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn2P2O8F3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.30 Å) and two longer (2.36 Å) Li–O bond lengths. There are one shorter (2.36 Å) and two longer (2.56 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to four equivalent O2- and three F1- atoms. All Li–O bond lengths are 2.33 Å. There are one shorter (2.17 Å) and two longer (2.30 Å) Li–F bond lengths. Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share a cornercorner with one MnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.01 Å) and two longer (2.06 Å) Mn–O bond lengths. There is one shorter (1.95 Å) and one longer (1.99 Å) Mn–F bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square pyramidal geometry to three Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom.},
doi = {10.17188/1293833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}