U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-625964
- 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; 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}
}