U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn2Sb2H8S5N4 by Materials Project
Abstract
Mn2Sb2N4H8S5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn2Sb2N4H8S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn–N bond lengths are 2.37 Å. There are a spread of Mn–S bond distances ranging from 2.56–2.65 Å. In the second Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.27 Å) and one longer (2.38 Å) Mn–N bond lengths. There are a spread of Mn–S bond distances ranging from 2.56–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spreadmore »
- Publication Date:
- Other Number(s):
- mp-1200967
- 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; H-Mn-N-S-Sb; Mn2Sb2H8S5N4; crystal structure
- OSTI Identifier:
- 1699854
- DOI:
- https://doi.org/10.17188/1699854
Citation Formats
Materials Data on Mn2Sb2H8S5N4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699854.
Materials Data on Mn2Sb2H8S5N4 by Materials Project. United States. doi:https://doi.org/10.17188/1699854
2020.
"Materials Data on Mn2Sb2H8S5N4 by Materials Project". United States. doi:https://doi.org/10.17188/1699854. https://www.osti.gov/servlets/purl/1699854. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699854,
title = {Materials Data on Mn2Sb2H8S5N4 by Materials Project},
abstractNote = {Mn2Sb2N4H8S5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mn2Sb2N4H8S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. Both Mn–N bond lengths are 2.37 Å. There are a spread of Mn–S bond distances ranging from 2.56–2.65 Å. In the second Mn2+ site, Mn2+ is bonded to two N3- and four S2- atoms to form a mixture of distorted edge and corner-sharing MnS4N2 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.27 Å) and one longer (2.38 Å) Mn–N bond lengths. There are a spread of Mn–S bond distances ranging from 2.56–2.72 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.50 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Mn2+ and two Sb5+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Mn2+ and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Mn2+ and one Sb5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Sb5+ atom.},
doi = {10.17188/1699854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}