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Title: Materials Data on BaLu2F8 by Materials Project

Abstract

BaLu2F8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+more » and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214962
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; BaLu2F8; Ba-F-Lu
OSTI Identifier:
1741932
DOI:
https://doi.org/10.17188/1741932

Citation Formats

The Materials Project. Materials Data on BaLu2F8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741932.
The Materials Project. Materials Data on BaLu2F8 by Materials Project. United States. doi:https://doi.org/10.17188/1741932
The Materials Project. 2020. "Materials Data on BaLu2F8 by Materials Project". United States. doi:https://doi.org/10.17188/1741932. https://www.osti.gov/servlets/purl/1741932. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741932,
title = {Materials Data on BaLu2F8 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLu2F8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.13 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.62 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.17–2.29 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded to two Ba2+ and two equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Lu2 tetrahedra. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Lu3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Lu3+ atoms.},
doi = {10.17188/1741932},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}