U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CrPCO7 by Materials Project
Abstract
Li3CrCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the third 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 2.02–2.61 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the firstmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-767890
- 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; Li3CrPCO7; C-Cr-Li-O-P
- OSTI Identifier:
- 1297994
- DOI:
- https://doi.org/10.17188/1297994
Citation Formats
The Materials Project. Materials Data on Li3CrPCO7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1297994.
The Materials Project. Materials Data on Li3CrPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1297994
The Materials Project. 2017.
"Materials Data on Li3CrPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1297994. https://www.osti.gov/servlets/purl/1297994. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1297994,
title = {Materials Data on Li3CrPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrCPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.53 Å. In the third 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 2.02–2.61 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.79 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cr2+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one Cr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Cr2+, and one C4+ atom to form distorted corner-sharing OLi2CrC tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr2+, and one P5+ atom.},
doi = {10.17188/1297994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}