Materials Data on Tm5B2(O2F3)3 by Materials Project
Abstract
Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199949
- 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; Tm5B2(O2F3)3; B-F-O-Tm
- OSTI Identifier:
- 1726849
- DOI:
- https://doi.org/10.17188/1726849
Citation Formats
The Materials Project. Materials Data on Tm5B2(O2F3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726849.
The Materials Project. Materials Data on Tm5B2(O2F3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1726849
The Materials Project. 2020.
"Materials Data on Tm5B2(O2F3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1726849. https://www.osti.gov/servlets/purl/1726849. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1726849,
title = {Materials Data on Tm5B2(O2F3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Tm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Tm3+ atoms.},
doi = {10.17188/1726849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}