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Title: Materials Data on BaSc2O4 by Materials Project

Abstract

BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.70more » Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3564
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; BaSc2O4; Ba-O-Sc
OSTI Identifier:
1207021
DOI:
10.17188/1207021

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaSc2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207021.
Persson, Kristin, & Project, Materials. Materials Data on BaSc2O4 by Materials Project. United States. doi:10.17188/1207021.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaSc2O4 by Materials Project". United States. doi:10.17188/1207021. https://www.osti.gov/servlets/purl/1207021. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207021,
title = {Materials Data on BaSc2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.70 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.},
doi = {10.17188/1207021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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