Materials Data on Li6Mn2B4SO16 by Materials Project
Abstract
Li6Mn2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–80°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 1.95 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn4+, and one B3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-850370
- 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; Li6Mn2B4SO16; B-Li-Mn-O-S
- OSTI Identifier:
- 1308655
- DOI:
- https://doi.org/10.17188/1308655
Citation Formats
The Materials Project. Materials Data on Li6Mn2B4SO16 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308655.
The Materials Project. Materials Data on Li6Mn2B4SO16 by Materials Project. United States. doi:https://doi.org/10.17188/1308655
The Materials Project. 2020.
"Materials Data on Li6Mn2B4SO16 by Materials Project". United States. doi:https://doi.org/10.17188/1308655. https://www.osti.gov/servlets/purl/1308655. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308655,
title = {Materials Data on Li6Mn2B4SO16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6Mn2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–80°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with six equivalent LiO6 octahedra. All Mn–O bond lengths are 1.95 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one S6+ atom to form distorted edge-sharing OLi3S trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn4+, and one B3+ atom.},
doi = {10.17188/1308655},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}