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Title: Materials Data on Sr18Co14O45 by Materials Project

Abstract

Sr18Co14O45 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.81 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.10 Å. In the seventh Sr2+ site, Sr2+ is bonded inmore » a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.13 Å. There are seven inequivalent Co+3.86+ sites. In the first Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the second Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fourth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.07 Å. In the fifth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the sixth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. In the seventh Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Co+3.86+ atoms to form distorted corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-second O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219118
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; Sr18Co14O45; Co-O-Sr
OSTI Identifier:
1666524
DOI:
https://doi.org/10.17188/1666524

Citation Formats

The Materials Project. Materials Data on Sr18Co14O45 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1666524.
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The Materials Project. Materials Data on Sr18Co14O45 by Materials Project. United States. doi:https://doi.org/10.17188/1666524
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The Materials Project. 2020. "Materials Data on Sr18Co14O45 by Materials Project". United States. doi:https://doi.org/10.17188/1666524. https://www.osti.gov/servlets/purl/1666524. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1666524,
title = {Materials Data on Sr18Co14O45 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr18Co14O45 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.81 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.10 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.22 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.14 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.13 Å. There are seven inequivalent Co+3.86+ sites. In the first Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the second Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fourth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.75–2.07 Å. In the fifth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the sixth Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.99 Å. In the seventh Co+3.86+ site, Co+3.86+ is bonded to six O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Co+3.86+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Co+3.86+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Co+3.86+ atoms to form distorted corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms. In the twenty-first O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-second O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.86+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.86+ atoms.},
doi = {10.17188/1666524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1666524
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