U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnH20S2(NO7)2 by Materials Project
Abstract
MnH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnH12(SO7)2 clusters. In each MnH12(SO7)2 cluster, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.18 Å) and four longer (2.21 Å) Mn–O bond lengths. There are six 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 (1.71 Å) H–O bond length. In the second 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 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 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210871
- 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; MnH20S2(NO7)2; H-Mn-N-O-S
- OSTI Identifier:
- 1733144
- DOI:
- https://doi.org/10.17188/1733144
Citation Formats
The Materials Project. Materials Data on MnH20S2(NO7)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1733144.
The Materials Project. Materials Data on MnH20S2(NO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1733144
The Materials Project. 2019.
"Materials Data on MnH20S2(NO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1733144. https://www.osti.gov/servlets/purl/1733144. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733144,
title = {Materials Data on MnH20S2(NO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two MnH12(SO7)2 clusters. In each MnH12(SO7)2 cluster, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.18 Å) and four longer (2.21 Å) Mn–O bond lengths. There are six 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 (1.71 Å) H–O bond length. In the second 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 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 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.},
doi = {10.17188/1733144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}