Materials Data on KCo2H3(SeO5)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678033· OSTI ID:1678033

KCo2H3(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 2.75–3.02 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 2.04–2.24 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 0.98 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 (1.07 Å) and one longer (1.46 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 48–53°. There are a spread of Se–O bond distances ranging from 1.64–1.71 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 51–53°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms.

• 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: 1678033
• Report Number(s): mp-1223548
• Country of Publication: United States
• Language: English

Related Subjects

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