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Title: Materials Data on Co2Bi11O20 by Materials Project

Abstract

Co2Bi11O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.84 Å) Co–O bond length. There are eleven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.98 Å. In themore » fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.76 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.84 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+3.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co+3.50+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Co+3.50+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690537
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; Co2Bi11O20; Bi-Co-O
OSTI Identifier:
1284519
DOI:
10.17188/1284519

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Co2Bi11O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284519.
Persson, Kristin, & Project, Materials. Materials Data on Co2Bi11O20 by Materials Project. United States. doi:10.17188/1284519.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Co2Bi11O20 by Materials Project". United States. doi:10.17188/1284519. https://www.osti.gov/servlets/purl/1284519. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1284519,
title = {Materials Data on Co2Bi11O20 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Co2Bi11O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.84 Å) Co–O bond length. There are eleven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.76 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.84 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+3.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co+3.50+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Co+3.50+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.},
doi = {10.17188/1284519},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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