skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554765
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaSb2F12; Ba-F-Sb
OSTI Identifier:
1268090
DOI:
10.17188/1268090

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaSb2F12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268090.
Persson, Kristin, & Project, Materials. Materials Data on BaSb2F12 by Materials Project. United States. doi:10.17188/1268090.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaSb2F12 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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}
}

Dataset:

Save / Share: