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Title: Materials Data on Ba2GdC2(O2F)3 by Materials Project

Abstract

Ba2GdC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.86 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.46–2.58 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1-more » site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Gd3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-8986
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; Ba2GdC2(O2F)3; Ba-C-F-Gd-O
OSTI Identifier:
1312885
DOI:
https://doi.org/10.17188/1312885

Citation Formats

The Materials Project. Materials Data on Ba2GdC2(O2F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312885.
The Materials Project. Materials Data on Ba2GdC2(O2F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1312885
The Materials Project. 2020. "Materials Data on Ba2GdC2(O2F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1312885. https://www.osti.gov/servlets/purl/1312885. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1312885,
title = {Materials Data on Ba2GdC2(O2F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GdC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.86 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.46–2.58 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Gd3+ atom.},
doi = {10.17188/1312885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}