U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CoCu3(PO4)4 by Materials Project
Abstract
CoCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.31 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are four 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 CoO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-775137
- 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; CoCu3(PO4)4; Co-Cu-O-P
- OSTI Identifier:
- 1302808
- DOI:
- https://doi.org/10.17188/1302808
Citation Formats
The Materials Project. Materials Data on CoCu3(PO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302808.
The Materials Project. Materials Data on CoCu3(PO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1302808
The Materials Project. 2020.
"Materials Data on CoCu3(PO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1302808. https://www.osti.gov/servlets/purl/1302808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302808,
title = {Materials Data on CoCu3(PO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoCu3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.31 Å. There are three inequivalent Cu+2.67+ sites. In the first Cu+2.67+ site, Cu+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the third Cu+2.67+ site, Cu+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are four 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 CoO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 pentagonal pyramid and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 pentagonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co4+, one Cu+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.67+ and one P5+ atom.},
doi = {10.17188/1302808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}