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Title: Materials Data on BaH8(IO6)2 by Materials Project

Abstract

BaH8(O6I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Ba and twomore » H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent I atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) O–I bond lengths. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one H, and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one I atom. The O–I bond length is 1.96 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.« less

Publication Date:
Other Number(s):
mp-1204016
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; BaH8(IO6)2; Ba-H-I-O
OSTI Identifier:
1723103
DOI:
https://doi.org/10.17188/1723103

Citation Formats

The Materials Project. Materials Data on BaH8(IO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723103.
The Materials Project. Materials Data on BaH8(IO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723103
The Materials Project. 2019. "Materials Data on BaH8(IO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723103. https://www.osti.gov/servlets/purl/1723103. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723103,
title = {Materials Data on BaH8(IO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH8(O6I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.98 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent I atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) O–I bond lengths. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one H, and one I atom. The O–I bond length is 1.82 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one I atom. The O–I bond length is 1.96 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.},
doi = {10.17188/1723103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}