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Title: Materials Data on Ba(ClO4)2 by Materials Project

Abstract

Ba(ClO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent ClO4 tetrahedra, edges with four equivalent BaO12 cuboctahedra, and edges with two equivalent ClO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra and an edgeedge with one BaO12 cuboctahedra.

Publication Date:
Other Number(s):
mp-1190390
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; Ba(ClO4)2; Ba-Cl-O
OSTI Identifier:
1727099
DOI:
https://doi.org/10.17188/1727099

Citation Formats

The Materials Project. Materials Data on Ba(ClO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727099.
The Materials Project. Materials Data on Ba(ClO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727099
The Materials Project. 2020. "Materials Data on Ba(ClO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727099. https://www.osti.gov/servlets/purl/1727099. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1727099,
title = {Materials Data on Ba(ClO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(ClO4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent ClO4 tetrahedra, edges with four equivalent BaO12 cuboctahedra, and edges with two equivalent ClO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.02 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four equivalent BaO12 cuboctahedra and an edgeedge with one BaO12 cuboctahedra.},
doi = {10.17188/1727099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}