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Title: Materials Data on KBaPO4 by Materials Project

Abstract

KBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.20 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6812
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; KBaPO4; Ba-K-O-P
OSTI Identifier:
1283744
DOI:
10.17188/1283744

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBaPO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283744.
Persson, Kristin, & Project, Materials. Materials Data on KBaPO4 by Materials Project. United States. doi:10.17188/1283744.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KBaPO4 by Materials Project". United States. doi:10.17188/1283744. https://www.osti.gov/servlets/purl/1283744. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1283744,
title = {Materials Data on KBaPO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.20 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.09 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three equivalent Ba2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+, two equivalent Ba2+, and one P5+ atom.},
doi = {10.17188/1283744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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