Materials Data on Na6Zn3As4H6O19 by Materials Project

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

DOI:https://doi.org/10.17188/1291305· OSTI ID:1291305

Na6Zn3As4H6O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.74 Å) As–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+, one Zn2+, and one As5+ atom to form a mixture of distorted corner and edge-sharing ONa2ZnAs tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Na1+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted ONa3As tetrahedra that share corners with three equivalent ONa3As tetrahedra and edges with three equivalent ONa2ZnAs tetrahedra. In the ninth O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted corner-sharing ONa3As tetrahedra.

• 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: 1291305
• Report Number(s): mp-758925
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-H-Na-O-Zn
Na6Zn3As4H6O19
crystal structure