U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CeSc3(BO3)4 by Materials Project
Abstract
CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–O bond lengths are 2.47 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent CeO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-16097
- 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; CeSc3(BO3)4; B-Ce-O-Sc
- OSTI Identifier:
- 1191562
- DOI:
- https://doi.org/10.17188/1191562
Citation Formats
The Materials Project. Materials Data on CeSc3(BO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191562.
The Materials Project. Materials Data on CeSc3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1191562
The Materials Project. 2020.
"Materials Data on CeSc3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1191562. https://www.osti.gov/servlets/purl/1191562. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1191562,
title = {Materials Data on CeSc3(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CeSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent O2- atoms to form distorted CeO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ce–O bond lengths are 2.47 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent CeO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Sc3+, and one B3+ atom.},
doi = {10.17188/1191562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}