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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-504476
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cu2PO4F; Cu-F-O-P
OSTI Identifier:
1261750
DOI:
10.17188/1261750

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2PO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1261750.
Persson, Kristin, & Project, Materials. Materials Data on Cu2PO4F by Materials Project. United States. doi:10.17188/1261750.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2PO4F by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

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