U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3H7Ru by Materials Project
Abstract
Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedramore »
- Publication Date:
- Other Number(s):
- mp-698032
- 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-Na-Ru; Na3H7Ru; crystal structure
- OSTI Identifier:
- 1285277
- DOI:
- https://doi.org/10.17188/1285277
Citation Formats
Materials Data on Na3H7Ru by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285277.
Materials Data on Na3H7Ru by Materials Project. United States. doi:https://doi.org/10.17188/1285277
2020.
"Materials Data on Na3H7Ru by Materials Project". United States. doi:https://doi.org/10.17188/1285277. https://www.osti.gov/servlets/purl/1285277. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285277,
title = {Materials Data on Na3H7Ru by Materials Project},
abstractNote = {Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedra that share corners with five equivalent HNa4Ru square pyramids, a cornercorner with one HNa3Ru tetrahedra, an edgeedge with one HNa4Ru square pyramid, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the fourth H+0.71- site, H+0.71- is bonded in a 5-coordinate geometry to four Na1+ and one Ru2+ atom.},
doi = {10.17188/1285277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}