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Title: Materials Data on Ba3SrSm2(CuO2)6 by Materials Project

Abstract

Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Sr–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are three inequivalent Cu+1.67+ sites.more » In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.44 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.49 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two equivalent Cu+1.67+ atoms.« less

Publication Date:
Other Number(s):
mp-1228212
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; Ba3SrSm2(CuO2)6; Ba-Cu-O-Sm-Sr
OSTI Identifier:
1655603
DOI:
https://doi.org/10.17188/1655603

Citation Formats

The Materials Project. Materials Data on Ba3SrSm2(CuO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655603.
The Materials Project. Materials Data on Ba3SrSm2(CuO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1655603
The Materials Project. 2020. "Materials Data on Ba3SrSm2(CuO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1655603. https://www.osti.gov/servlets/purl/1655603. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655603,
title = {Materials Data on Ba3SrSm2(CuO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3SrSm2(CuO2)6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.79 Å) and four longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (2.93 Å) Ba–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.81 Å) and four longer (2.83 Å) Sr–O bond lengths. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sm–O bond lengths are 2.46 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.44 Å) Cu–O bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.96 Å) and one longer (2.49 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+1.67+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Sm3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two equivalent Cu+1.67+ atoms.},
doi = {10.17188/1655603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}