U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4H6Se2O11 by Materials Project
Abstract
Na4H6Se2O11 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SeO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There are a spread ofmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194797
- 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; Na4H6Se2O11; H-Na-O-Se
- OSTI Identifier:
- 1708449
- DOI:
- https://doi.org/10.17188/1708449
Citation Formats
The Materials Project. Materials Data on Na4H6Se2O11 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1708449.
The Materials Project. Materials Data on Na4H6Se2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1708449
The Materials Project. 2019.
"Materials Data on Na4H6Se2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1708449. https://www.osti.gov/servlets/purl/1708449. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708449,
title = {Materials Data on Na4H6Se2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4H6Se2O11 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four equivalent SeO4 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. There are three 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.},
doi = {10.17188/1708449},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}