U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLi2(RuO2)6 by Materials Project
Abstract
NaLi2(RuO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6more »
- Publication Date:
- Other Number(s):
- mp-1220813
- 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; Li-Na-O-Ru; NaLi2(RuO2)6; crystal structure
- OSTI Identifier:
- 1708300
- DOI:
- https://doi.org/10.17188/1708300
Citation Formats
Materials Data on NaLi2(RuO2)6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708300.
Materials Data on NaLi2(RuO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1708300
2019.
"Materials Data on NaLi2(RuO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1708300. https://www.osti.gov/servlets/purl/1708300. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1708300,
title = {Materials Data on NaLi2(RuO2)6 by Materials Project},
abstractNote = {NaLi2(RuO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.48 Å) and six longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three equivalent RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–67°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with four LiO6 pentagonal pyramids, edges with four RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with three equivalent ONaRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, an edgeedge with one ONaRu3 tetrahedra, and edges with six OLi2Ru3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four equivalent ONaRu3 tetrahedra, corners with four equivalent OLi2Ru3 trigonal bipyramids, and edges with six OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 tetrahedra that share corners with four equivalent ONaRu3 tetrahedra, corners with seven OLi2Ru3 trigonal bipyramids, and an edgeedge with one OLi2Ru3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and three Ru+3.50+ atoms.},
doi = {10.17188/1708300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 23:00:00 EST 2019},
month = {Fri Jan 11 23:00:00 EST 2019}
}