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Title: Materials Data on Ag2PO3F by Materials Project

Abstract

Ag2PO3F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.53 Å. The Ag–F bond length is 2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO4F2 octahedra. There are a spread of Ag–O bond distances ranging from 2.50–2.76 Å. In the third Ag1+ site, Ag1+ is bonded to four O2- and two equivalent F1- atoms to form distorted AgO4F2 octahedra that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO6 pentagonal pyramids. There are two shorter (2.34 Å) and two longer (2.65 Å) Ag–O bond lengths. Both Ag–F bond lengths are 2.87 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent AgO4F2 octahedra and corners with three equivalent AgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There is onemore » shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two Ag1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558151
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; Ag2PO3F; Ag-F-O-P
OSTI Identifier:
1270185
DOI:
10.17188/1270185

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ag2PO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270185.
Persson, Kristin, & Project, Materials. Materials Data on Ag2PO3F by Materials Project. United States. doi:10.17188/1270185.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ag2PO3F by Materials Project". United States. doi:10.17188/1270185. https://www.osti.gov/servlets/purl/1270185. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1270185,
title = {Materials Data on Ag2PO3F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ag2PO3F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.53 Å. The Ag–F bond length is 2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO4F2 octahedra. There are a spread of Ag–O bond distances ranging from 2.50–2.76 Å. In the third Ag1+ site, Ag1+ is bonded to four O2- and two equivalent F1- atoms to form distorted AgO4F2 octahedra that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO6 pentagonal pyramids. There are two shorter (2.34 Å) and two longer (2.65 Å) Ag–O bond lengths. Both Ag–F bond lengths are 2.87 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent AgO4F2 octahedra and corners with three equivalent AgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two Ag1+ and one P5+ atom.},
doi = {10.17188/1270185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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