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

Abstract

Cd(BO2)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 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 (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent B3+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778103
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; Cd(BO2)2; B-Cd-O
OSTI Identifier:
1305455
DOI:
10.17188/1305455

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cd(BO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305455.
Persson, Kristin, & Project, Materials. Materials Data on Cd(BO2)2 by Materials Project. United States. doi:10.17188/1305455.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cd(BO2)2 by Materials Project". United States. doi:10.17188/1305455. https://www.osti.gov/servlets/purl/1305455. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305455,
title = {Materials Data on Cd(BO2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cd(BO2)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 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 (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ and two equivalent B3+ atoms.},
doi = {10.17188/1305455},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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