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Title: Materials Data on Cd3(BO3)2 by Materials Project

Abstract

Cd3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.32 Å) and four longer (2.36 Å) Cd–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom.

Authors:
Publication Date:
Other Number(s):
mp-5560
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; Cd3(BO3)2; B-Cd-O
OSTI Identifier:
1269107
DOI:
https://doi.org/10.17188/1269107

Citation Formats

The Materials Project. Materials Data on Cd3(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269107.
The Materials Project. Materials Data on Cd3(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269107
The Materials Project. 2020. "Materials Data on Cd3(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269107. https://www.osti.gov/servlets/purl/1269107. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269107,
title = {Materials Data on Cd3(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are two shorter (2.32 Å) and four longer (2.36 Å) Cd–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom.},
doi = {10.17188/1269107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}