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Title: Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project

Abstract

Ba3CaLa2(Cu3O7)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.91 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 2.45–2.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.66–2.77 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 2.47–2.59 Å. There are three inequivalent Cu+2.33+ sites. In the firstmore » Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.17 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1228470
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; Ba3CaLa2(Cu3O7)2; Ba-Ca-Cu-La-O
OSTI Identifier:
1710353
DOI:
https://doi.org/10.17188/1710353

Citation Formats

The Materials Project. Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710353.
The Materials Project. Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1710353
The Materials Project. 2020. "Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1710353. https://www.osti.gov/servlets/purl/1710353. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1710353,
title = {Materials Data on Ba3CaLa2(Cu3O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3CaLa2(Cu3O7)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.91 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 2.45–2.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.66–2.77 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 2.47–2.59 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.17 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Ca2+, two La3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Ca2+, one La3+, and two equivalent Cu+2.33+ atoms.},
doi = {10.17188/1710353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}