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Title: Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. 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 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 0.98 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shortermore » (1.04 Å) and one longer (1.59 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eleventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba and two H atoms.« less

Publication Date:
Other Number(s):
mp-625964
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(H2O3)2; Ba-H-O
OSTI Identifier:
1278526
DOI:
https://doi.org/10.17188/1278526

Citation Formats

The Materials Project. Materials Data on Ba(H2O3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278526.
The Materials Project. Materials Data on Ba(H2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278526
The Materials Project. 2020. "Materials Data on Ba(H2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278526. https://www.osti.gov/servlets/purl/1278526. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278526,
title = {Materials Data on Ba(H2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.13 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. 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 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 0.98 Å. In the fifth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.59 Å) H–O bond length. In the sixth 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 seventh 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 eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.51 Å) H–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ba and one O atom. In the eighth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the ninth O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the tenth O site, O is bonded in a single-bond geometry to two Ba and one H atom. In the eleventh O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Ba and two H atoms.},
doi = {10.17188/1278526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}