Materials Data on LiMn(PO3)4 by Materials Project
Abstract
LiMn(PO3)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight PO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.44 Å) Li–O bond lengths. Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.32 Å) Mn–O bond lengths. There are two 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 and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-704184
- 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; LiMn(PO3)4; Li-Mn-O-P
- OSTI Identifier:
- 1285677
- DOI:
- https://doi.org/10.17188/1285677
Citation Formats
The Materials Project. Materials Data on LiMn(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285677.
The Materials Project. Materials Data on LiMn(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1285677
The Materials Project. 2020.
"Materials Data on LiMn(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1285677. https://www.osti.gov/servlets/purl/1285677. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285677,
title = {Materials Data on LiMn(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn(PO3)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight PO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.44 Å) Li–O bond lengths. Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.32 Å) Mn–O bond lengths. There are two 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 and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn3+ and one P5+ atom.},
doi = {10.17188/1285677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}