U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb(H2Se)2 by Materials Project
Abstract
(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1220729
- 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-Nb-Se; Nb(H2Se)2; crystal structure
- OSTI Identifier:
- 1724954
- DOI:
- https://doi.org/10.17188/1724954
Citation Formats
Materials Data on Nb(H2Se)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1724954.
Materials Data on Nb(H2Se)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724954
2020.
"Materials Data on Nb(H2Se)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724954. https://www.osti.gov/servlets/purl/1724954. Pub date:Tue May 05 04:00:00 UTC 2020
@article{osti_1724954,
title = {Materials Data on Nb(H2Se)2 by Materials Project},
abstractNote = {(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.},
doi = {10.17188/1724954},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}