U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCo2H3(SeO5)2 by Materials Project
Abstract
NaCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.20 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 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distancesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173735
- 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; NaCo2H3(SeO5)2; Co-H-Na-O-Se
- OSTI Identifier:
- 1746771
- DOI:
- https://doi.org/10.17188/1746771
Citation Formats
The Materials Project. Materials Data on NaCo2H3(SeO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1746771.
The Materials Project. Materials Data on NaCo2H3(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1746771
The Materials Project. 2020.
"Materials Data on NaCo2H3(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1746771. https://www.osti.gov/servlets/purl/1746771. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746771,
title = {Materials Data on NaCo2H3(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.20 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 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom.},
doi = {10.17188/1746771},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}