skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu(BO2)2 by Materials Project

Abstract

CuB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent B3+ atoms.more » In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two B3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4870
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; Cu(BO2)2; B-Cu-O
OSTI Identifier:
1208454
DOI:
10.17188/1208454

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu(BO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208454.
Persson, Kristin, & Project, Materials. Materials Data on Cu(BO2)2 by Materials Project. United States. doi:10.17188/1208454.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu(BO2)2 by Materials Project". United States. doi:10.17188/1208454. https://www.osti.gov/servlets/purl/1208454. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1208454,
title = {Materials Data on Cu(BO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuB2O4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.00 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two B3+ atoms.},
doi = {10.17188/1208454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: