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Title: Materials Data on Sr3Nb2CoO9 by Materials Project

Abstract

Sr3Nb2CoO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.47–3.08 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 2.45–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+more » is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There is two shorter (1.98 Å) and four longer (1.99 Å) Co–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom.« less

Publication Date:
Other Number(s):
mp-640747
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; Sr3Nb2CoO9; Co-Nb-O-Sr
OSTI Identifier:
1279962
DOI:
10.17188/1279962

Citation Formats

The Materials Project. Materials Data on Sr3Nb2CoO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279962.
The Materials Project. Materials Data on Sr3Nb2CoO9 by Materials Project. United States. doi:10.17188/1279962.
The Materials Project. 2020. "Materials Data on Sr3Nb2CoO9 by Materials Project". United States. doi:10.17188/1279962. https://www.osti.gov/servlets/purl/1279962. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1279962,
title = {Materials Data on Sr3Nb2CoO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Nb2CoO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first 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 2.47–3.08 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 2.45–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.94–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There is two shorter (1.98 Å) and four longer (1.99 Å) Co–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom.},
doi = {10.17188/1279962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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