U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn(NbS2)2 by Materials Project
Abstract
Mn(NbS2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.48–2.65 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.52–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.35–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourthmore »
- Publication Date:
- Other Number(s):
- mp-1211179
- 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; Mn(NbS2)2; Mn-Nb-S; crystal structure
- OSTI Identifier:
- 1683283
- DOI:
- https://doi.org/10.17188/1683283
Citation Formats
Materials Data on Mn(NbS2)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1683283.
Materials Data on Mn(NbS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1683283
2019.
"Materials Data on Mn(NbS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1683283. https://www.osti.gov/servlets/purl/1683283. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1683283,
title = {Materials Data on Mn(NbS2)2 by Materials Project},
abstractNote = {Mn(NbS2)2 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.48–2.65 Å. In the second Nb3+ site, Nb3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Nb–S bond distances ranging from 2.52–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.35–3.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb3+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Nb3+ and two equivalent Mn2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nb3+ and two equivalent Mn2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Nb3+ and one Mn2+ atom.},
doi = {10.17188/1683283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 04:00:00 UTC 2019},
month = {Sat Jan 12 04:00:00 UTC 2019}
}