U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Nb2CoO9 by Materials Project
Abstract
Sr3Nb2CoO9 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 Å. In the second 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 2.46–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–1.93 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 24–30°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Co2+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1179777
- 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; Sr3Nb2CoO9; Co-Nb-O-Sr
- OSTI Identifier:
- 1731701
- DOI:
- https://doi.org/10.17188/1731701
Citation Formats
The Materials Project. Materials Data on Sr3Nb2CoO9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1731701.
The Materials Project. Materials Data on Sr3Nb2CoO9 by Materials Project. United States. doi:https://doi.org/10.17188/1731701
The Materials Project. 2019.
"Materials Data on Sr3Nb2CoO9 by Materials Project". United States. doi:https://doi.org/10.17188/1731701. https://www.osti.gov/servlets/purl/1731701. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1731701,
title = {Materials Data on Sr3Nb2CoO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Nb2CoO9 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and 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 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.11 Å. In the second 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 2.46–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.81–1.93 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 24–30°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.58 Å) Co–O bond lengths. 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 24–26°. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Nb5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Nb5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Nb5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a linear 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 4-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Nb5+, and one Co2+ atom.},
doi = {10.17188/1731701},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 11 00:00:00 EST 2019},
month = {Fri Jan 11 00:00:00 EST 2019}
}