U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Mn3(PO4)3 by Materials Project
Abstract
Li2Mn3(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.56 Å) Li–O bond lengths. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.33 Å. 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 six MnO6 octahedra. The corner-sharing octahedra tiltmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778864
- 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; Li2Mn3(PO4)3; Li-Mn-O-P
- OSTI Identifier:
- 1305925
- DOI:
- https://doi.org/10.17188/1305925
Citation Formats
The Materials Project. Materials Data on Li2Mn3(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305925.
The Materials Project. Materials Data on Li2Mn3(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1305925
The Materials Project. 2020.
"Materials Data on Li2Mn3(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1305925. https://www.osti.gov/servlets/purl/1305925. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305925,
title = {Materials Data on Li2Mn3(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn3(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.56 Å) Li–O bond lengths. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.33 Å. 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There is one shorter (1.55 Å) and three longer (1.56 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 six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. All P–O bond lengths are 1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom.},
doi = {10.17188/1305925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}