U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2CuP2O7 by Materials Project
Abstract
K2CuP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.26 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 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 corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554160
- 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; K2CuP2O7; Cu-K-O-P
- OSTI Identifier:
- 1267772
- DOI:
- https://doi.org/10.17188/1267772
Citation Formats
The Materials Project. Materials Data on K2CuP2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267772.
The Materials Project. Materials Data on K2CuP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1267772
The Materials Project. 2020.
"Materials Data on K2CuP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1267772. https://www.osti.gov/servlets/purl/1267772. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267772,
title = {Materials Data on K2CuP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CuP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.29 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.26 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.56 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 corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Cu2+, and one P5+ atom.},
doi = {10.17188/1267772},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}