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Title: Materials Data on Li3Mn(BO3)2 by Materials Project

Abstract

Li3Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–74°. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.32more » Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi3MnB trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-770906
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; Li3Mn(BO3)2; B-Li-Mn-O
OSTI Identifier:
1300177
DOI:
10.17188/1300177

Citation Formats

The Materials Project. Materials Data on Li3Mn(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300177.
The Materials Project. Materials Data on Li3Mn(BO3)2 by Materials Project. United States. doi:10.17188/1300177.
The Materials Project. 2020. "Materials Data on Li3Mn(BO3)2 by Materials Project". United States. doi:10.17188/1300177. https://www.osti.gov/servlets/purl/1300177. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300177,
title = {Materials Data on Li3Mn(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–74°. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–85°. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.32 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Mn3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi3MnB trigonal bipyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn3+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids.},
doi = {10.17188/1300177},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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