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

Title: Materials Data on Li3Mn2(SiO4)2 by Materials Project

Abstract

Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that sharemore » corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-769543
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; Li3Mn2(SiO4)2; Li-Mn-O-Si
OSTI Identifier:
1298865
DOI:
10.17188/1298865

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Mn2(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298865.
Persson, Kristin, & Project, Materials. Materials Data on Li3Mn2(SiO4)2 by Materials Project. United States. doi:10.17188/1298865.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Mn2(SiO4)2 by Materials Project". United States. doi:10.17188/1298865. https://www.osti.gov/servlets/purl/1298865. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298865,
title = {Materials Data on Li3Mn2(SiO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Mn2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MnO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2MnSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2MnSi trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.50+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra.},
doi = {10.17188/1298865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: