U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KNi2H3(SeO5)2 by Materials Project
Abstract
KNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.19 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 0.97 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 (1.42 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distancesmore »
- Publication Date:
- Other Number(s):
- mp-1223496
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-K-Ni-O-Se; KNi2H3(SeO5)2; crystal structure
- OSTI Identifier:
- 1708562
- DOI:
- https://doi.org/10.17188/1708562
Citation Formats
Materials Data on KNi2H3(SeO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1708562.
Materials Data on KNi2H3(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708562
2020.
"Materials Data on KNi2H3(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708562. https://www.osti.gov/servlets/purl/1708562. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1708562,
title = {Materials Data on KNi2H3(SeO5)2 by Materials Project},
abstractNote = {KNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.19 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 0.97 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 (1.42 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ni2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one Se6+ atom.},
doi = {10.17188/1708562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}