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Title: Materials Data on BaHo2CuO5 by Materials Project

Abstract

Ho2BaCuO5 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 2.64–3.30 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.27–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Ho–O bond distances ranging from 2.29–2.38 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface withmore » one HoO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Ho3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Ho2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-17878
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; BaHo2CuO5; Ba-Cu-Ho-O
OSTI Identifier:
1192747
DOI:
https://doi.org/10.17188/1192747

Citation Formats

The Materials Project. Materials Data on BaHo2CuO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192747.
The Materials Project. Materials Data on BaHo2CuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1192747
The Materials Project. 2020. "Materials Data on BaHo2CuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1192747. https://www.osti.gov/servlets/purl/1192747. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1192747,
title = {Materials Data on BaHo2CuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho2BaCuO5 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 2.64–3.30 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.27–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Ho–O bond distances ranging from 2.29–2.38 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Ho3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Ho2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom.},
doi = {10.17188/1192747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}