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Title: Materials Data on KBaCr2(PO4)3 by Materials Project

Abstract

KBaCr2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.15 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.00 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.04 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, onemore » Ba2+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Cr3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1223640
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; KBaCr2(PO4)3; Ba-Cr-K-O-P
OSTI Identifier:
1672738
DOI:
10.17188/1672738

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KBaCr2(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672738.
Persson, Kristin, & Project, Materials. Materials Data on KBaCr2(PO4)3 by Materials Project. United States. doi:10.17188/1672738.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KBaCr2(PO4)3 by Materials Project". United States. doi:10.17188/1672738. https://www.osti.gov/servlets/purl/1672738. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1672738,
title = {Materials Data on KBaCr2(PO4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KBaCr2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.15 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.00 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.04 Å) Cr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Cr3+, and one P5+ atom.},
doi = {10.17188/1672738},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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