U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuP2O7 by Materials Project
Abstract
Li2CuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.47 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 1.96–2.61 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-25943
- 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; Li2CuP2O7; Cu-Li-O-P
- OSTI Identifier:
- 1201082
- DOI:
- https://doi.org/10.17188/1201082
Citation Formats
The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201082.
The Materials Project. Materials Data on Li2CuP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1201082
The Materials Project. 2020.
"Materials Data on Li2CuP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1201082. https://www.osti.gov/servlets/purl/1201082. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1201082,
title = {Materials Data on Li2CuP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.47 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 1.96–2.61 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.},
doi = {10.17188/1201082},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}