U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cu2PO4F by Materials Project
Abstract
Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. 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 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-504476
- 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; Cu2PO4F; Cu-F-O-P
- OSTI Identifier:
- 1261750
- DOI:
- https://doi.org/10.17188/1261750
Citation Formats
The Materials Project. Materials Data on Cu2PO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1261750.
The Materials Project. Materials Data on Cu2PO4F by Materials Project. United States. doi:https://doi.org/10.17188/1261750
The Materials Project. 2020.
"Materials Data on Cu2PO4F by Materials Project". United States. doi:https://doi.org/10.17188/1261750. https://www.osti.gov/servlets/purl/1261750. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1261750,
title = {Materials Data on Cu2PO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2PO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are one shorter (1.99 Å) and one longer (2.51 Å) Cu–F bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent CuO4F2 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are one shorter (1.98 Å) and one longer (2.45 Å) Cu–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. 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 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms.},
doi = {10.17188/1261750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}