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Title: Materials Data on BaDy2CoO5 by Materials Project

Abstract

Dy2BaCoO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.32 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CoO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.39 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface withmore » one DyO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OBa3Dy2Co octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Co2+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1194371
Report Number(s):
mp-19364
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaDy2CoO5; Ba-Co-Dy-O

Citation Formats

The Materials Project. Materials Data on BaDy2CoO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194371.
The Materials Project. Materials Data on BaDy2CoO5 by Materials Project. United States. https://doi.org/10.17188/1194371
The Materials Project. 2020. "Materials Data on BaDy2CoO5 by Materials Project". United States. https://doi.org/10.17188/1194371. https://www.osti.gov/servlets/purl/1194371.
@article{osti_1194371,
title = {Materials Data on BaDy2CoO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy2BaCoO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.32 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CoO5 trigonal bipyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CoO5 trigonal bipyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CoO5 trigonal bipyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CoO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.32–2.39 Å. Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OBa3Dy2Co octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Co2+ atom.},
doi = {10.17188/1194371},
url = {https://www.osti.gov/biblio/1194371}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}