U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2(NbS2)3 by Materials Project
Abstract
K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids.more »
- Publication Date:
- Other Number(s):
- mp-1224044
- 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; K-Nb-S; K2(NbS2)3; crystal structure
- OSTI Identifier:
- 1712254
- DOI:
- https://doi.org/10.17188/1712254
Citation Formats
Materials Data on K2(NbS2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1712254.
Materials Data on K2(NbS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1712254
2020.
"Materials Data on K2(NbS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1712254. https://www.osti.gov/servlets/purl/1712254. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1712254,
title = {Materials Data on K2(NbS2)3 by Materials Project},
abstractNote = {K2(NbS2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids.},
doi = {10.17188/1712254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 04:00:00 UTC 2020},
month = {Wed Apr 29 04:00:00 UTC 2020}
}