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Title: 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 » 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.« less

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}
}