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Title: Materials Data on Ho2Cu(BO2)8 by Materials Project

Abstract

Ho2Cu(BO2)8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.44 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Cu2+,more » and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554184
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; Ho2Cu(BO2)8; B-Cu-Ho-O
OSTI Identifier:
1267782
DOI:
10.17188/1267782

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ho2Cu(BO2)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267782.
Persson, Kristin, & Project, Materials. Materials Data on Ho2Cu(BO2)8 by Materials Project. United States. doi:10.17188/1267782.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ho2Cu(BO2)8 by Materials Project". United States. doi:10.17188/1267782. https://www.osti.gov/servlets/purl/1267782. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1267782,
title = {Materials Data on Ho2Cu(BO2)8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ho2Cu(BO2)8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.44 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms.},
doi = {10.17188/1267782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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