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

Title: Materials Data on Li2Mn3ZnO8 by Materials Project

Abstract

Li2Mn3ZnO8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 55–66°. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn4+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Zn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent OMn3Zn tetrahedra and corners with six equivalent OLiMn2Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Zn2+ atom to form distorted OLiMn2Zn trigonal pyramids that share a cornercorner with one OMn3Zn tetrahedra, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OMn3Zn tetrahedra, and edges with two equivalent OLiMn2Zn trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-704943
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; Li2Mn3ZnO8; Li-Mn-O-Zn
OSTI Identifier:
1285789
DOI:
https://doi.org/10.17188/1285789

Citation Formats

The Materials Project. Materials Data on Li2Mn3ZnO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285789.
The Materials Project. Materials Data on Li2Mn3ZnO8 by Materials Project. United States. doi:https://doi.org/10.17188/1285789
The Materials Project. 2020. "Materials Data on Li2Mn3ZnO8 by Materials Project". United States. doi:https://doi.org/10.17188/1285789. https://www.osti.gov/servlets/purl/1285789. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285789,
title = {Materials Data on Li2Mn3ZnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn3ZnO8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There is one shorter (1.97 Å) and three longer (1.99 Å) Li–O bond length. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is three shorter (1.97 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn4+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Zn trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent OMn3Zn tetrahedra and corners with six equivalent OLiMn2Zn trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Zn2+ atom to form distorted OLiMn2Zn trigonal pyramids that share a cornercorner with one OMn3Zn tetrahedra, corners with four OLiMn3 trigonal pyramids, an edgeedge with one OMn3Zn tetrahedra, and edges with two equivalent OLiMn2Zn trigonal pyramids.},
doi = {10.17188/1285789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}