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Title: Materials Data on Ba2H14Cl4O15 by Materials Project

Abstract

Ba2H10O13Cl4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Ba2H10O13Cl4 framework. In the Ba2H10O13Cl4 framework, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 Å. There are five 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba andmore » two H atoms. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent H atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.58 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.59 Å. In the sixth 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 1.58 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198374
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; Ba2H14Cl4O15; Ba-Cl-H-O
OSTI Identifier:
1753762
DOI:
https://doi.org/10.17188/1753762

Citation Formats

The Materials Project. Materials Data on Ba2H14Cl4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753762.
The Materials Project. Materials Data on Ba2H14Cl4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1753762
The Materials Project. 2020. "Materials Data on Ba2H14Cl4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1753762. https://www.osti.gov/servlets/purl/1753762. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753762,
title = {Materials Data on Ba2H14Cl4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2H10O13Cl4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Ba2H10O13Cl4 framework. In the Ba2H10O13Cl4 framework, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.15 Å. There are five 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the third O site, O is bonded in a water-like geometry to two equivalent H atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.58 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 1.59 Å. In the sixth 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 1.58 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one H, and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms.},
doi = {10.17188/1753762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}