U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSb2F12 by Materials Project
Abstract
BaSb2F12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaSb2F12 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the fifth F1- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-554765
- 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; BaSb2F12; Ba-F-Sb
- OSTI Identifier:
- 1268090
- DOI:
- https://doi.org/10.17188/1268090
Citation Formats
The Materials Project. Materials Data on BaSb2F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268090.
The Materials Project. Materials Data on BaSb2F12 by Materials Project. United States. doi:https://doi.org/10.17188/1268090
The Materials Project. 2020.
"Materials Data on BaSb2F12 by Materials Project". United States. doi:https://doi.org/10.17188/1268090. https://www.osti.gov/servlets/purl/1268090. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1268090,
title = {Materials Data on BaSb2F12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSb2F12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaSb2F12 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom.},
doi = {10.17188/1268090},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}