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Title: Materials Data on KAg(PO3)2 by Materials Project

Abstract

AgK(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.34–2.65 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 PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the secondmore » O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ag1+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-557874
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; KAg(PO3)2; Ag-K-O-P
OSTI Identifier:
1270059
DOI:
https://doi.org/10.17188/1270059

Citation Formats

The Materials Project. Materials Data on KAg(PO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270059.
The Materials Project. Materials Data on KAg(PO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270059
The Materials Project. 2020. "Materials Data on KAg(PO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270059. https://www.osti.gov/servlets/purl/1270059. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270059,
title = {Materials Data on KAg(PO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgK(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.34–2.65 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 PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ag1+, and one P5+ atom.},
doi = {10.17188/1270059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}