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Title: Materials Data on BaCo2(PO4)2 by Materials Project

Abstract

BaCo2(PO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six shorter (2.91 Å) and six longer (3.20 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one P5+ atom.more » In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-19021
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; BaCo2(PO4)2; Ba-Co-O-P
OSTI Identifier:
1193806
DOI:
10.17188/1193806

Citation Formats

The Materials Project. Materials Data on BaCo2(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193806.
The Materials Project. Materials Data on BaCo2(PO4)2 by Materials Project. United States. doi:10.17188/1193806.
The Materials Project. 2020. "Materials Data on BaCo2(PO4)2 by Materials Project". United States. doi:10.17188/1193806. https://www.osti.gov/servlets/purl/1193806. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1193806,
title = {Materials Data on BaCo2(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCo2(PO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are six shorter (2.91 Å) and six longer (3.20 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Co–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom.},
doi = {10.17188/1193806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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