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Title: Materials Data on AgP(OF)2 by Materials Project

Abstract

AgP(OF)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, corners with three AgO5 trigonal bipyramids, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.32–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.39–2.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with five AgO5 trigonal bipyramids. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedramore » that share corners with four equivalent AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with six AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1194585
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; AgP(OF)2; Ag-F-O-P
OSTI Identifier:
1705586
DOI:
https://doi.org/10.17188/1705586

Citation Formats

The Materials Project. Materials Data on AgP(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705586.
The Materials Project. Materials Data on AgP(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705586
The Materials Project. 2020. "Materials Data on AgP(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705586. https://www.osti.gov/servlets/purl/1705586. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705586,
title = {Materials Data on AgP(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgP(OF)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, corners with three AgO5 trigonal bipyramids, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.32–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO2F2 tetrahedra, a cornercorner with one AgO5 trigonal bipyramid, and edges with three AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.39–2.76 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with five AgO5 trigonal bipyramids. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with four equivalent AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with six AgO5 trigonal bipyramids. Both P–O bond lengths are 1.50 Å. Both P–F bond lengths are 1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1705586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}