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Title: Materials Data on Cd2B2O5 by Materials Project

Abstract

Cd2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.43 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 is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. 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 1.36–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to threemore » Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7210
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; Cd2B2O5; B-Cd-O
OSTI Identifier:
1287292
DOI:
10.17188/1287292

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cd2B2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287292.
Persson, Kristin, & Project, Materials. Materials Data on Cd2B2O5 by Materials Project. United States. doi:10.17188/1287292.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cd2B2O5 by Materials Project". United States. doi:10.17188/1287292. https://www.osti.gov/servlets/purl/1287292. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287292,
title = {Materials Data on Cd2B2O5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cd2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.43 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 is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. 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 1.36–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom.},
doi = {10.17188/1287292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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