U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMn(PO3)3 by Materials Project
Abstract
LiMn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distancesmore »
- Publication Date:
- Other Number(s):
- mp-19492
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Li-Mn-O-P; LiMn(PO3)3; crystal structure
- OSTI Identifier:
- 1194640
- DOI:
- https://doi.org/10.17188/1194640
Citation Formats
Materials Data on LiMn(PO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194640.
Materials Data on LiMn(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1194640
2020.
"Materials Data on LiMn(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1194640. https://www.osti.gov/servlets/purl/1194640. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1194640,
title = {Materials Data on LiMn(PO3)3 by Materials Project},
abstractNote = {LiMn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–67°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.},
doi = {10.17188/1194640},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}