U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TbSc3(BO3)4 by Materials Project
Abstract
TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are four shorter (2.29 Å) and two longer (2.30 Å) Tb–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sc–O bond lengths are 2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.20 Å. There are two inequivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1217508
- 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; TbSc3(BO3)4; B-O-Sc-Tb
- OSTI Identifier:
- 1738389
- DOI:
- https://doi.org/10.17188/1738389
Citation Formats
The Materials Project. Materials Data on TbSc3(BO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738389.
The Materials Project. Materials Data on TbSc3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1738389
The Materials Project. 2020.
"Materials Data on TbSc3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1738389. https://www.osti.gov/servlets/purl/1738389. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738389,
title = {Materials Data on TbSc3(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {TbSc3(BO3)4 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are four shorter (2.29 Å) and two longer (2.30 Å) Tb–O bond lengths. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. All Sc–O bond lengths are 2.18 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent TbO6 octahedra and corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra and corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.20 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 one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Sc3+, and one B3+ atom.},
doi = {10.17188/1738389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}