Materials Data on KCo2H3(SeO5)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285249· OSTI ID:1285249

KCo2H(SeO5)2H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two hydrogen molecules and one KCo2H(SeO5)2 framework. In the KCo2H(SeO5)2 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.27 Å. Co2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.77 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.34 Å. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1285249
• Report Number(s): mp-697878
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-H-K-O-Se
KCo2H3(SeO5)2
crystal structure