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Title: Materials Data on BaSm2(CoO3)2 by Materials Project

Abstract

BaSm2(CoO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with seven equivalent SmO6 pentagonal pyramids, a cornercorner with one CoO5 square pyramid, an edgeedge with one SmO6 pentagonal pyramid, and edges with four equivalent CoO5 square pyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.49 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one SmO6 pentagonal pyramid, corners with four equivalent CoO5 square pyramids, and edges with four equivalent SmO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the third O2- site, O2- ismore » bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSm3Co tetrahedra.« less

Publication Date:
Other Number(s):
mp-1214473
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; BaSm2(CoO3)2; Ba-Co-O-Sm
OSTI Identifier:
1663955
DOI:
https://doi.org/10.17188/1663955

Citation Formats

The Materials Project. Materials Data on BaSm2(CoO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663955.
The Materials Project. Materials Data on BaSm2(CoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663955
The Materials Project. 2020. "Materials Data on BaSm2(CoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663955. https://www.osti.gov/servlets/purl/1663955. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1663955,
title = {Materials Data on BaSm2(CoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSm2(CoO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with seven equivalent SmO6 pentagonal pyramids, a cornercorner with one CoO5 square pyramid, an edgeedge with one SmO6 pentagonal pyramid, and edges with four equivalent CoO5 square pyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.49 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one SmO6 pentagonal pyramid, corners with four equivalent CoO5 square pyramids, and edges with four equivalent SmO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSm3Co tetrahedra.},
doi = {10.17188/1663955},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}