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Title: Materials Data on LiMn4(PO4)3 by Materials Project

Abstract

LiMn4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.77 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 2.09–2.38 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.11 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ 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 2.16–2.39 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 41–56°. There are a spread of P–Omore » bond distances ranging from 1.54–1.59 Å. 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 52–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-853253
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiMn4(PO4)3; Li-Mn-O-P
OSTI Identifier:
1309122
DOI:
https://doi.org/10.17188/1309122

Citation Formats

The Materials Project. Materials Data on LiMn4(PO4)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1309122.
The Materials Project. Materials Data on LiMn4(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1309122
The Materials Project. 2017. "Materials Data on LiMn4(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1309122. https://www.osti.gov/servlets/purl/1309122. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1309122,
title = {Materials Data on LiMn4(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.32–2.77 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 2.09–2.38 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.11 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ 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 2.16–2.39 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 41–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. 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 52–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one P5+ atom.},
doi = {10.17188/1309122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}