Materials Data on Na2CoH4(SeO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1711650· OSTI ID:1711650

Na2CoH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2CoH4(SeO5)2 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. Co2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.18 Å) Co–O bond lengths. There are two 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 0.97 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Co2+, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Se6+, 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: 1711650
• Report Number(s): mp-1180336
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-H-Na-O-Se
Na2CoH4(SeO5)2
crystal structure