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Title: Materials Data on BaLu2CuO5 by Materials Project

Abstract

Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface withmore » one LuO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-505268
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaLu2CuO5; Ba-Cu-Lu-O
OSTI Identifier:
1262406
DOI:
https://doi.org/10.17188/1262406

Citation Formats

The Materials Project. Materials Data on BaLu2CuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262406.
The Materials Project. Materials Data on BaLu2CuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1262406
The Materials Project. 2020. "Materials Data on BaLu2CuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1262406. https://www.osti.gov/servlets/purl/1262406. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1262406,
title = {Materials Data on BaLu2CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom.},
doi = {10.17188/1262406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}