U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTb6B3O14 by Materials Project
Abstract
LiTb6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.57 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.25–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.52 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.82 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.28–2.44 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211079
- 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; LiTb6B3O14; B-Li-O-Tb
- OSTI Identifier:
- 1744543
- DOI:
- https://doi.org/10.17188/1744543
Citation Formats
The Materials Project. Materials Data on LiTb6B3O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744543.
The Materials Project. Materials Data on LiTb6B3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1744543
The Materials Project. 2020.
"Materials Data on LiTb6B3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1744543. https://www.osti.gov/servlets/purl/1744543. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744543,
title = {Materials Data on LiTb6B3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTb6B3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.57 Å. There are six inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.25–2.45 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.52 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.82 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.28–2.44 Å. In the fifth Tb3+ site, Tb3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.43 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.54 Å. There are three inequivalent B3+ sites. In the first 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. 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 (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and edges with two OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Tb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Tb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Tb3+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiTb2B tetrahedra. In the eighth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and edges with three OTb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with four OLiTb2B tetrahedra and edges with four OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with seven OLiTb2B tetrahedra and an edgeedge with one OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, three Tb3+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Tb3+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom.},
doi = {10.17188/1744543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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