U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuPO4 by Materials Project
Abstract
Li2CuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753179
- 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; Li2CuPO4; Cu-Li-O-P
- OSTI Identifier:
- 1288944
- DOI:
- https://doi.org/10.17188/1288944
Citation Formats
The Materials Project. Materials Data on Li2CuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1288944.
The Materials Project. Materials Data on Li2CuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288944
The Materials Project. 2020.
"Materials Data on Li2CuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288944. https://www.osti.gov/servlets/purl/1288944. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288944,
title = {Materials Data on Li2CuPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one P5+ atom.},
doi = {10.17188/1288944},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}