U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuP4O11 by Materials Project
Abstract
CuP4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-505436
- 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; CuP4O11; Cu-O-P
- OSTI Identifier:
- 1262538
- DOI:
- https://doi.org/10.17188/1262538
Citation Formats
The Materials Project. Materials Data on CuP4O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262538.
The Materials Project. Materials Data on CuP4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1262538
The Materials Project. 2020.
"Materials Data on CuP4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1262538. https://www.osti.gov/servlets/purl/1262538. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1262538,
title = {Materials Data on CuP4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {CuP4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of P–O bond distances ranging from 1.46–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.46–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.46–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1262538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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