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Title: Materials Data on Ba3CaLa2Cu6O13 by Materials Project

Abstract

Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm 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 a spread of Ba–O bond distances ranging from 2.75–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site,more » Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBa2CaLaCu2 octahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBaCaLa2Cu2 octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms.« less

Publication Date:
Other Number(s):
mp-1228590
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; Ba3CaLa2Cu6O13; Ba-Ca-Cu-La-O
OSTI Identifier:
1687470
DOI:
https://doi.org/10.17188/1687470

Citation Formats

The Materials Project. Materials Data on Ba3CaLa2Cu6O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687470.
The Materials Project. Materials Data on Ba3CaLa2Cu6O13 by Materials Project. United States. doi:https://doi.org/10.17188/1687470
The Materials Project. 2020. "Materials Data on Ba3CaLa2Cu6O13 by Materials Project". United States. doi:https://doi.org/10.17188/1687470. https://www.osti.gov/servlets/purl/1687470. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687470,
title = {Materials Data on Ba3CaLa2Cu6O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CaLa2Cu6O13 crystallizes in the monoclinic Cm 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 a spread of Ba–O bond distances ranging from 2.75–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.01 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.64 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.61 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.40 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBa2CaLaCu2 octahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms to form distorted edge-sharing OBaCaLa2Cu2 octahedra. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu2+ atoms.},
doi = {10.17188/1687470},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}