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 triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.29 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-772273
- 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; Li2MnH4(SO5)2; H-Li-Mn-O-S
- OSTI Identifier:
- 1301150
- DOI:
- https://doi.org/10.17188/1301150
Citation Formats
The Materials Project. Materials Data on Li2MnH4(SO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301150.
The Materials Project. Materials Data on Li2MnH4(SO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1301150
The Materials Project. 2020.
"Materials Data on Li2MnH4(SO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1301150. https://www.osti.gov/servlets/purl/1301150. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1301150,
title = {Materials Data on Li2MnH4(SO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.11–2.29 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, 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 46–54°. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, 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 40–58°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Mn2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+ and one S6+ atom.},
doi = {10.17188/1301150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}