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Title: Materials Data on Ca2Nb2CoO9 by Materials Project

Abstract

Ca2Nb2CoO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2-more » atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There is two shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Nb5+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co4+ atom to form distorted corner-sharing OCa2NbCo trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom.« less

Publication Date:
Other Number(s):
mvc-12286
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; Ca2Nb2CoO9; Ca-Co-Nb-O
OSTI Identifier:
1318513
DOI:
https://doi.org/10.17188/1318513

Citation Formats

The Materials Project. Materials Data on Ca2Nb2CoO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318513.
The Materials Project. Materials Data on Ca2Nb2CoO9 by Materials Project. United States. doi:https://doi.org/10.17188/1318513
The Materials Project. 2020. "Materials Data on Ca2Nb2CoO9 by Materials Project". United States. doi:https://doi.org/10.17188/1318513. https://www.osti.gov/servlets/purl/1318513. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318513,
title = {Materials Data on Ca2Nb2CoO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Nb2CoO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Nb–O bond distances ranging from 1.94–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There is two shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Nb5+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom. In the fifth O2- site, O2- is bonded to two Ca2+, one Nb5+, and one Co4+ atom to form distorted corner-sharing OCa2NbCo trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Co4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Nb5+, and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Co4+ atom.},
doi = {10.17188/1318513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}