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Title: Materials Data on CdCu2(BO3)2 by Materials Project

Abstract

Cu2CdB2O6 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.65 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two 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 1.36–1.42 Å. In the second 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 1.34–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded inmore » a 1-coordinate geometry to one Cu2+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Cd2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-560100
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; CdCu2(BO3)2; B-Cd-Cu-O
OSTI Identifier:
1271265
DOI:
https://doi.org/10.17188/1271265

Citation Formats

The Materials Project. Materials Data on CdCu2(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271265.
The Materials Project. Materials Data on CdCu2(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271265
The Materials Project. 2020. "Materials Data on CdCu2(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271265. https://www.osti.gov/servlets/purl/1271265. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1271265,
title = {Materials Data on CdCu2(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2CdB2O6 crystallizes in the monoclinic P2_1/c 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 O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.65 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two 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 1.36–1.42 Å. In the second 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 1.34–1.43 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Cd2+ atoms to form distorted corner-sharing OCd2Cu2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Cd2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and two B3+ atoms.},
doi = {10.17188/1271265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}