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Title: Materials Data on BaZr(PO4)2 by Materials Project

Abstract

BaZr(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.22 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556139
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; BaZr(PO4)2; Ba-O-P-Zr
OSTI Identifier:
1269192
DOI:
10.17188/1269192

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaZr(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269192.
Persson, Kristin, & Project, Materials. Materials Data on BaZr(PO4)2 by Materials Project. United States. doi:10.17188/1269192.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaZr(PO4)2 by Materials Project". United States. doi:10.17188/1269192. https://www.osti.gov/servlets/purl/1269192. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1269192,
title = {Materials Data on BaZr(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaZr(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.22 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1269192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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