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Title: Materials Data on Li4Mn3P4(HO8)2 by Materials Project

Abstract

Li4Mn3P4(HO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.55 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 2.03–2.68 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.28 Å. In the second 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 MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 Å. There are two inequivalentmore » 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, corners with three equivalent LiO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.55–1.59 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, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra.« less

Publication Date:
Other Number(s):
mp-850373
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; Li4Mn3P4(HO8)2; H-Li-Mn-O-P
OSTI Identifier:
1308658
DOI:
10.17188/1308658

Citation Formats

The Materials Project. Materials Data on Li4Mn3P4(HO8)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1308658.
The Materials Project. Materials Data on Li4Mn3P4(HO8)2 by Materials Project. United States. doi:10.17188/1308658.
The Materials Project. 2017. "Materials Data on Li4Mn3P4(HO8)2 by Materials Project". United States. doi:10.17188/1308658. https://www.osti.gov/servlets/purl/1308658. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1308658,
title = {Materials Data on Li4Mn3P4(HO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Mn3P4(HO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.55 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 2.03–2.68 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.28 Å. In the second 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 MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.08–2.43 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, corners with three equivalent LiO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of P–O bond distances ranging from 1.55–1.59 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, a cornercorner with one LiO4 tetrahedra, and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.31 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 to two equivalent Li1+, one Mn2+, and one P5+ atom to form distorted edge-sharing OLi2MnP tetrahedra.},
doi = {10.17188/1308658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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