Materials Data on Na2NiH4(SeO5)2 by Materials Project
Abstract
(NaH2SeO4)2NiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one nickel dihydroxide molecule and one NaH2SeO4 framework. In the NaH2SeO4 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1180472
- 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; Na2NiH4(SeO5)2; H-Na-Ni-O-Se
- OSTI Identifier:
- 1704588
- DOI:
- https://doi.org/10.17188/1704588
Citation Formats
The Materials Project. Materials Data on Na2NiH4(SeO5)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1704588.
The Materials Project. Materials Data on Na2NiH4(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1704588
The Materials Project. 2019.
"Materials Data on Na2NiH4(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1704588. https://www.osti.gov/servlets/purl/1704588. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1704588,
title = {Materials Data on Na2NiH4(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(NaH2SeO4)2NiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one nickel dihydroxide molecule and one NaH2SeO4 framework. In the NaH2SeO4 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å.},
doi = {10.17188/1704588},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}