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Title: Materials Data on Li2Mn(PO3)4 by Materials Project

Abstract

Li2Mn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.22 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 a cornercorner with one MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. Inmore » the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-31979
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; Li2Mn(PO3)4; Li-Mn-O-P
OSTI Identifier:
1206017
DOI:
https://doi.org/10.17188/1206017

Citation Formats

The Materials Project. Materials Data on Li2Mn(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206017.
The Materials Project. Materials Data on Li2Mn(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1206017
The Materials Project. 2020. "Materials Data on Li2Mn(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1206017. https://www.osti.gov/servlets/purl/1206017. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1206017,
title = {Materials Data on Li2Mn(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.22 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 a cornercorner with one MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.},
doi = {10.17188/1206017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}