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Title: Materials Data on Li7Mn(BO3)3 by Materials Project

Abstract

Li7Mn(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six LiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fifth Li1+ site, Li1+ is bondedmore » to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. There are six 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third 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 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth 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 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with four OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with six OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with three OLi2MnB tetrahedra, a cornercorner with one OLi4B trigonal bipyramid, and an edgeedge with one OLi3B tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1222860
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; Li7Mn(BO3)3; B-Li-Mn-O
OSTI Identifier:
1663058
DOI:
https://doi.org/10.17188/1663058

Citation Formats

The Materials Project. Materials Data on Li7Mn(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663058.
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The Materials Project. Materials Data on Li7Mn(BO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1663058
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The Materials Project. 2020. "Materials Data on Li7Mn(BO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1663058. https://www.osti.gov/servlets/purl/1663058. Pub date:Mon Aug 03 00:00:00 EDT 2020
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@article{osti_1663058,
title = {Materials Data on Li7Mn(BO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li7Mn(BO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six LiO4 tetrahedra and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one MnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. There are six 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 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the third 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 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth 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 1.37–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with four OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the third O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted OLi2MnB tetrahedra that share corners with six OLi2MnB tetrahedra and a cornercorner with one OLi4B trigonal bipyramid. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted corner-sharing OLi4B trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with three OLi2MnB tetrahedra, a cornercorner with one OLi4B trigonal bipyramid, and an edgeedge with one OLi3B tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.},
doi = {10.17188/1663058},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}
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DOI: https://doi.org/10.17188/1663058
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