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Title: Materials Data on BaAg(PO3)3 by Materials Project

Abstract

AgBaP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and onemore » P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-10070
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; BaAg(PO3)3; Ag-Ba-O-P
OSTI Identifier:
1185100
DOI:
https://doi.org/10.17188/1185100

Citation Formats

The Materials Project. Materials Data on BaAg(PO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1185100.
The Materials Project. Materials Data on BaAg(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1185100
The Materials Project. 2020. "Materials Data on BaAg(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1185100. https://www.osti.gov/servlets/purl/1185100. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1185100,
title = {Materials Data on BaAg(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AgBaP3O9 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ag1+, and one P5+ atom.},
doi = {10.17188/1185100},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}