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Title: Materials Data on K2CoH2(SeO5)2 by Materials Project

Abstract

K2CoH2(SeO5)2 crystallizes in the triclinic P-1 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 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom.more » In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-690515
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; K2CoH2(SeO5)2; Co-H-K-O-Se
OSTI Identifier:
1284504
DOI:
https://doi.org/10.17188/1284504

Citation Formats

The Materials Project. Materials Data on K2CoH2(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284504.
The Materials Project. Materials Data on K2CoH2(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1284504
The Materials Project. 2020. "Materials Data on K2CoH2(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1284504. https://www.osti.gov/servlets/purl/1284504. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1284504,
title = {Materials Data on K2CoH2(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CoH2(SeO5)2 crystallizes in the triclinic P-1 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 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.},
doi = {10.17188/1284504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}