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

Title: Materials Data on BaNaCr2F9 by Materials Project

Abstract

NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to twomore » equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556890
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; BaNaCr2F9; Ba-Cr-F-Na
OSTI Identifier:
1269598
DOI:
10.17188/1269598

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaNaCr2F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269598.
Persson, Kristin, & Project, Materials. Materials Data on BaNaCr2F9 by Materials Project. United States. doi:10.17188/1269598.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaNaCr2F9 by Materials Project". United States. doi:10.17188/1269598. https://www.osti.gov/servlets/purl/1269598. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1269598,
title = {Materials Data on BaNaCr2F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaBaCr2F9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Na–F bond distances ranging from 2.26–3.01 Å. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.76–3.13 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–1.99 Å. In the second Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Cr–F bond distances ranging from 1.91–2.01 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Cr3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Ba2+, and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two Cr3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Cr3+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ba2+, and one Cr3+ atom.},
doi = {10.17188/1269598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: