Materials Data on BaSn2(HO2)2 by Materials Project
Abstract
BaSn2(HO2)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaSn2(HO2)2 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-696946
- 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; BaSn2(HO2)2; Ba-H-O-Sn
- OSTI Identifier:
- 1285070
- DOI:
- https://doi.org/10.17188/1285070
Citation Formats
The Materials Project. Materials Data on BaSn2(HO2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285070.
The Materials Project. Materials Data on BaSn2(HO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285070
The Materials Project. 2020.
"Materials Data on BaSn2(HO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285070. https://www.osti.gov/servlets/purl/1285070. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1285070,
title = {Materials Data on BaSn2(HO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSn2(HO2)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaSn2(HO2)2 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one H1+ atom.},
doi = {10.17188/1285070},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}