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Title: Materials Data on Ba2Co9O14 by Materials Project

Abstract

Ba2Co9O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.34 Å. There are five inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–59°. All Co–O bond lengths are 1.95 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.93 Å) and three longer (1.97 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedramore » and edges with eight CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Co–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Co+2.67+ atoms. In the second O2- site, O2- is bonded to four Co+2.67+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Co+2.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-510717
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; Ba2Co9O14; Ba-Co-O
OSTI Identifier:
1263064
DOI:
10.17188/1263064

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Co9O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263064.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Co9O14 by Materials Project. United States. doi:10.17188/1263064.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Co9O14 by Materials Project". United States. doi:10.17188/1263064. https://www.osti.gov/servlets/purl/1263064. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263064,
title = {Materials Data on Ba2Co9O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Co9O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.34 Å. There are five inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–59°. All Co–O bond lengths are 1.95 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is three shorter (1.93 Å) and three longer (1.97 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra and faces with two equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. All Co–O bond lengths are 1.93 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Co–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Co+2.67+ atoms. In the second O2- site, O2- is bonded to four Co+2.67+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Co+2.67+ atoms.},
doi = {10.17188/1263064},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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