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Title: Materials Data on SrCdB2O5 by Materials Project

Abstract

SrCdB2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.28 Å. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cd–O bond distances ranging from 2.29–2.41 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 (1.38 Å) and one 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 two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120more » degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two equivalent Cd2+, and one B3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200882
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; SrCdB2O5; B-Cd-O-Sr
OSTI Identifier:
1745815
DOI:
https://doi.org/10.17188/1745815

Citation Formats

The Materials Project. Materials Data on SrCdB2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745815.
The Materials Project. Materials Data on SrCdB2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1745815
The Materials Project. 2020. "Materials Data on SrCdB2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1745815. https://www.osti.gov/servlets/purl/1745815. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1745815,
title = {Materials Data on SrCdB2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCdB2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.28 Å. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Cd–O bond distances ranging from 2.29–2.41 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 (1.38 Å) and one 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 two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Cd2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+, one Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two equivalent Cd2+, and one B3+ atom.},
doi = {10.17188/1745815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}