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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-3564
- 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; BaSc2O4; Ba-O-Sc
- OSTI Identifier:
- 1207021
- DOI:
- https://doi.org/10.17188/1207021
Citation Formats
The Materials Project. Materials Data on BaSc2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207021.
The Materials Project. Materials Data on BaSc2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1207021
The Materials Project. 2020.
"Materials Data on BaSc2O4 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}