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Title: Materials Data on LiMnPO4 by Materials Project

Abstract

LiMnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.33 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 two equivalent MnO5 trigonal bipyramids and corners with twomore » equivalent MnO4 trigonal pyramids. 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 three equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent 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 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690866
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; LiMnPO4; Li-Mn-O-P
OSTI Identifier:
1284585
DOI:
10.17188/1284585

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMnPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284585.
Persson, Kristin, & Project, Materials. Materials Data on LiMnPO4 by Materials Project. United States. doi:10.17188/1284585.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMnPO4 by Materials Project". United States. doi:10.17188/1284585. https://www.osti.gov/servlets/purl/1284585. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1284585,
title = {Materials Data on LiMnPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMnPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.12 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.33 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 two equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. 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 three equivalent MnO5 trigonal bipyramids and corners with two equivalent MnO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent 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 3-coordinate geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted corner-sharing OLi2MnP tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom.},
doi = {10.17188/1284585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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