Materials Data on CuPO4 by Materials Project
Abstract
CuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-504265
- 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; CuPO4; Cu-O-P
- OSTI Identifier:
- 1261654
- DOI:
- https://doi.org/10.17188/1261654
Citation Formats
The Materials Project. Materials Data on CuPO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1261654.
The Materials Project. Materials Data on CuPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1261654
The Materials Project. 2020.
"Materials Data on CuPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1261654. https://www.osti.gov/servlets/purl/1261654. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1261654,
title = {Materials Data on CuPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one P5+ atom.},
doi = {10.17188/1261654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}