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Title: Materials Data on Ba8Co7O19 by Materials Project

Abstract

Ba8Co7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.19 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.97 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eightmore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.97 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.21 Å. There are fourteen inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of distorted face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.79–2.15 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.17 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.24 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.34 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co+3.14+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Co+3.14+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-704890
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba8Co7O19; Ba-Co-O
OSTI Identifier:
1285784
DOI:
https://doi.org/10.17188/1285784

Citation Formats

The Materials Project. Materials Data on Ba8Co7O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285784.
The Materials Project. Materials Data on Ba8Co7O19 by Materials Project. United States. doi:https://doi.org/10.17188/1285784
The Materials Project. 2020. "Materials Data on Ba8Co7O19 by Materials Project". United States. doi:https://doi.org/10.17188/1285784. https://www.osti.gov/servlets/purl/1285784. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285784,
title = {Materials Data on Ba8Co7O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba8Co7O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.19 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.97 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.22 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.97 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.05 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.21 Å. There are fourteen inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.75–2.03 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of distorted face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.15 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.79–2.15 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.17 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form a mixture of face and edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.24 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share an edgeedge with one CoO5 trigonal bipyramid and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.34 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co+3.14+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Co+3.14+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.14+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Co+3.14+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Co+3.14+ atoms.},
doi = {10.17188/1285784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}