Materials Data on Na2ZnH4(SeO5)2 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280361· OSTI ID:1280361

Na2ZnH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.98 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.65 Å) and three longer (1.69 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Zn2+, 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: 1280361
• Report Number(s): mp-643776
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Na-O-Se-Zn
Na2ZnH4(SeO5)2
crystal structure