U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrPO4 by Materials Project
Abstract
LiCrPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.64–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.75 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cr–O bond length. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.78–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.06 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–1.97 Å.more »
- Publication Date:
- Other Number(s):
- mp-540462
- 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; Cr-Li-O-P; LiCrPO4; crystal structure
- OSTI Identifier:
- 1264259
- DOI:
- https://doi.org/10.17188/1264259
Citation Formats
Materials Data on LiCrPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264259.
Materials Data on LiCrPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1264259
2020.
"Materials Data on LiCrPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1264259. https://www.osti.gov/servlets/purl/1264259. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1264259,
title = {Materials Data on LiCrPO4 by Materials Project},
abstractNote = {LiCrPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.64–2.37 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.75 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.89 Å) Cr–O bond length. In the second Cr2+ site, Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.78–2.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–2.06 Å. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.44–1.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom.},
doi = {10.17188/1264259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}