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Title: Materials Data on LiMn2(PO4)2 by Materials Project

Abstract

LiMn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.93 Å. In the third 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 2.14–2.70 Å. In the fourth 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 2.20–2.65 Å. There are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 1.97–2.18 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedramore » and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 1.92–2.19 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted 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 2.19–2.33 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted 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 2.16–2.34 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 2.05–2.25 Å. There are six 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 45–58°. 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 40–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third 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 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth 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 53–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth 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 53–61°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth 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 45–59°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1176722
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; LiMn2(PO4)2; Li-Mn-O-P
OSTI Identifier:
1684061
DOI:
https://doi.org/10.17188/1684061

Citation Formats

The Materials Project. Materials Data on LiMn2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684061.
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The Materials Project. Materials Data on LiMn2(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1684061
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The Materials Project. 2020. "Materials Data on LiMn2(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1684061. https://www.osti.gov/servlets/purl/1684061. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1684061,
title = {Materials Data on LiMn2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.93 Å. In the third 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 2.14–2.70 Å. In the fourth 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 2.20–2.65 Å. There are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ 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 1.97–2.18 Å. In the second Mn+2.50+ site, Mn+2.50+ 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 1.95–2.28 Å. In the third Mn+2.50+ site, Mn+2.50+ 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 1.92–2.19 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted 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 2.19–2.33 Å. In the fifth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted 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 2.16–2.34 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 2.05–2.25 Å. There are six 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 45–58°. 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 40–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third 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 36–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth 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 53–63°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth 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 53–61°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth 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 45–59°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Mn+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.50+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn+2.50+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.},
doi = {10.17188/1684061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1684061
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