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Title: Materials Data on Sr4NbCoO8 by Materials Project

Abstract

Sr4NbCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.42–2.82 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 2.50–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with fourmore » equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Nb5+ atom to form distorted OSr5Nb octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to four Sr2+, one Nb5+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218456
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; Sr4NbCoO8; Co-Nb-O-Sr
OSTI Identifier:
1745859
DOI:
https://doi.org/10.17188/1745859

Citation Formats

The Materials Project. Materials Data on Sr4NbCoO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745859.
The Materials Project. Materials Data on Sr4NbCoO8 by Materials Project. United States. doi:https://doi.org/10.17188/1745859
The Materials Project. 2020. "Materials Data on Sr4NbCoO8 by Materials Project". United States. doi:https://doi.org/10.17188/1745859. https://www.osti.gov/servlets/purl/1745859. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745859,
title = {Materials Data on Sr4NbCoO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr4NbCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first 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 2.42–2.82 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 2.50–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Nb5+ atom to form distorted OSr5Nb octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to four Sr2+, one Nb5+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},
doi = {10.17188/1745859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}