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

Title: Materials Data on RbCd(BO2)3 by Materials Project

Abstract

RbCdB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Cd2+ is bonded to five O2- atoms to form edge-sharing CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the third 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 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+,more » two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cd2+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197285
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; RbCd(BO2)3; B-Cd-O-Rb
OSTI Identifier:
1672388
DOI:
https://doi.org/10.17188/1672388

Citation Formats

The Materials Project. Materials Data on RbCd(BO2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672388.
The Materials Project. Materials Data on RbCd(BO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1672388
The Materials Project. 2019. "Materials Data on RbCd(BO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1672388. https://www.osti.gov/servlets/purl/1672388. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672388,
title = {Materials Data on RbCd(BO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {RbCdB3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Cd2+ is bonded to five O2- atoms to form edge-sharing CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.19–2.43 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the third 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 1.34–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cd2+, and one B3+ atom.},
doi = {10.17188/1672388},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}