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Title: Materials Data on MnH12S2(NO5)2 by Materials Project

Abstract

MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to onemore » O2- atom. The H–O bond length is 0.99 Å. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. 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 single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-849529
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; MnH12S2(NO5)2; H-Mn-N-O-S
OSTI Identifier:
1308319
DOI:
https://doi.org/10.17188/1308319

Citation Formats

The Materials Project. Materials Data on MnH12S2(NO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308319.
The Materials Project. Materials Data on MnH12S2(NO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308319
The Materials Project. 2020. "Materials Data on MnH12S2(NO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308319. https://www.osti.gov/servlets/purl/1308319. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308319,
title = {Materials Data on MnH12S2(NO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. 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 single-bond geometry to one S2- atom.},
doi = {10.17188/1308319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}