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Title: Materials Data on Ho2Cu(B2O5)2 by Materials Project

Abstract

Ho2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c 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 2.21–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-18259
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(B2O5)2; B-Cu-Ho-O
OSTI Identifier:
1193015
DOI:
https://doi.org/10.17188/1193015

Citation Formats

The Materials Project. Materials Data on Ho2Cu(B2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193015.
The Materials Project. Materials Data on Ho2Cu(B2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193015
The Materials Project. 2020. "Materials Data on Ho2Cu(B2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193015. https://www.osti.gov/servlets/purl/1193015. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1193015,
title = {Materials Data on Ho2Cu(B2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ho2Cu(B2O5)2 is Esseneite-like structured and crystallizes in the monoclinic P2_1/c 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 2.21–2.61 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three equivalent BO4 tetrahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+, one Cu2+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.},
doi = {10.17188/1193015},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}