U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2MnH4(SO5)2 by Materials Project
Abstract
Li2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one S6+ atom. Inmore »
- Publication Date:
- Other Number(s):
- mp-772240
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; H-Li-Mn-O-S; Li2MnH4(SO5)2
- OSTI Identifier:
- 1301123
- DOI:
- https://doi.org/10.17188/1301123
Citation Formats
Materials Data on Li2MnH4(SO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301123.
Materials Data on Li2MnH4(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1301123
2020.
"Materials Data on Li2MnH4(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1301123. https://www.osti.gov/servlets/purl/1301123. Pub date:Wed Apr 29 20:00:00 EDT 2020
@article{osti_1301123,
title = {Materials Data on Li2MnH4(SO5)2 by Materials Project},
abstractNote = {Li2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one H1+, and one S6+ atom.},
doi = {10.17188/1301123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}