Materials Data on Na3Zn4As3H12O19 by Materials Project

Abstract

Na3Zn4As3H12O19 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four 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 0.99 Å. In the third 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 fourth 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, 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 distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms.