U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li6PClO5 by Materials Project
Abstract
Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.
- Publication Date:
- Other Number(s):
- mp-1104386
- 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; Cl-Li-O-P; Li6PClO5; crystal structure
- OSTI Identifier:
- 1700097
- DOI:
- https://doi.org/10.17188/1700097
Citation Formats
Materials Data on Li6PClO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700097.
Materials Data on Li6PClO5 by Materials Project. United States. doi:https://doi.org/10.17188/1700097
2020.
"Materials Data on Li6PClO5 by Materials Project". United States. doi:https://doi.org/10.17188/1700097. https://www.osti.gov/servlets/purl/1700097. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1700097,
title = {Materials Data on Li6PClO5 by Materials Project},
abstractNote = {Li6PO5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- and two equivalent Cl1- atoms. There is one shorter (1.94 Å) and two longer (1.97 Å) Li–O bond length. Both Li–Cl bond lengths are 2.95 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with three equivalent OLi6 octahedra, corners with six equivalent OLi3P tetrahedra, and edges with three equivalent ClLi12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to six equivalent Li1+ atoms to form OLi6 octahedra that share corners with twelve equivalent OLi3P tetrahedra and faces with four equivalent ClLi12 cuboctahedra. Cl1- is bonded to twelve equivalent Li1+ atoms to form ClLi12 cuboctahedra that share corners with twelve equivalent ClLi12 cuboctahedra, edges with twelve equivalent OLi3P tetrahedra, and faces with four equivalent OLi6 octahedra.},
doi = {10.17188/1700097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}