Materials Data on KCu2H2(SeO5)2 by Materials Project
Abstract
KCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.83 Å) K–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (2.18 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one Se6+ atom. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-642811
- 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; KCu2H2(SeO5)2; Cu-H-K-O-Se
- OSTI Identifier:
- 1280171
- DOI:
- https://doi.org/10.17188/1280171
Citation Formats
The Materials Project. Materials Data on KCu2H2(SeO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280171.
The Materials Project. Materials Data on KCu2H2(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280171
The Materials Project. 2020.
"Materials Data on KCu2H2(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280171. https://www.osti.gov/servlets/purl/1280171. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1280171,
title = {Materials Data on KCu2H2(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.83 Å) K–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (2.18 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cu+2.50+ atoms.},
doi = {10.17188/1280171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}