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Title: Materials Data on Ba2Sm(CuO2)4 by Materials Project

Abstract

Ba2Sm(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalentmore » Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms.« less

Publication Date:
Other Number(s):
mp-1214577
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; Ba2Sm(CuO2)4; Ba-Cu-O-Sm
OSTI Identifier:
1752683
DOI:
https://doi.org/10.17188/1752683

Citation Formats

The Materials Project. Materials Data on Ba2Sm(CuO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752683.
The Materials Project. Materials Data on Ba2Sm(CuO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1752683
The Materials Project. 2020. "Materials Data on Ba2Sm(CuO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1752683. https://www.osti.gov/servlets/purl/1752683. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1752683,
title = {Materials Data on Ba2Sm(CuO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Sm(CuO2)4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.31 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu+2.25+ atoms.},
doi = {10.17188/1752683},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}