skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3MnB6O13 by Materials Project

Abstract

Li3MnB6O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.66–1.85 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In themore » third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Mn atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three B atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li, one Mn, and one B atom.« less

Publication Date:
Other Number(s):
mp-779068
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; Li3MnB6O13; B-Li-Mn-O
OSTI Identifier:
1306015
DOI:
10.17188/1306015

Citation Formats

The Materials Project. Materials Data on Li3MnB6O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306015.
The Materials Project. Materials Data on Li3MnB6O13 by Materials Project. United States. doi:10.17188/1306015.
The Materials Project. 2020. "Materials Data on Li3MnB6O13 by Materials Project". United States. doi:10.17188/1306015. https://www.osti.gov/servlets/purl/1306015. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1306015,
title = {Materials Data on Li3MnB6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnB6O13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.24 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.66–1.85 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one MnO4 tetrahedra and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.55 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Mn atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three B atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mn, and one B atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two B atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li, one Mn, and one B atom.},
doi = {10.17188/1306015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: