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Title: Materials Data on BaSrPdF6 by Materials Project

Abstract

BaSrPdF6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.70 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.57–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FBa2Sr2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Pd2+ atom.

Publication Date:
Other Number(s):
mp-1227495
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; BaSrPdF6; Ba-F-Pd-Sr
OSTI Identifier:
1651476
DOI:
https://doi.org/10.17188/1651476

Citation Formats

The Materials Project. Materials Data on BaSrPdF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651476.
The Materials Project. Materials Data on BaSrPdF6 by Materials Project. United States. doi:https://doi.org/10.17188/1651476
The Materials Project. 2020. "Materials Data on BaSrPdF6 by Materials Project". United States. doi:https://doi.org/10.17188/1651476. https://www.osti.gov/servlets/purl/1651476. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1651476,
title = {Materials Data on BaSrPdF6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrPdF6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.70 Å. Sr2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Sr–F bond distances ranging from 2.57–2.61 Å. Pd2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. All Pd–F bond lengths are 2.01 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing FBa2Sr2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Pd2+ atom.},
doi = {10.17188/1651476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}