U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLi15V16O48 by Materials Project
Abstract
NaLi15V16O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.70 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.71 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101663
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaLi15V16O48; Li-Na-O-V
- OSTI Identifier:
- 1719696
- DOI:
- https://doi.org/10.17188/1719696
Citation Formats
The Materials Project. Materials Data on NaLi15V16O48 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719696.
The Materials Project. Materials Data on NaLi15V16O48 by Materials Project. United States. doi:https://doi.org/10.17188/1719696
The Materials Project. 2020.
"Materials Data on NaLi15V16O48 by Materials Project". United States. doi:https://doi.org/10.17188/1719696. https://www.osti.gov/servlets/purl/1719696. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1719696,
title = {Materials Data on NaLi15V16O48 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi15V16O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.68 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.70 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.71 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. There are eight inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–65°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–65°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–64°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Li1+, and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one V5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V5+ atoms.},
doi = {10.17188/1719696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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