DOI: 10.17188/1653049
title: Materials Data on Na6Zn3As4O19 by Materials Project

description: Na6Zn3As4O19 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three AsO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Na–O bond distances ranging from 2.39–2.60 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.84 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–76°. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra and edges with three equivalent NaO6 octahedra. There is one shorter (1.69 Å) and three longer (1.73 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.69 Å) and three longer (1.74 Å) As–O bond length. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is one shorter (1.69 Å) and three longer (1.75 Å) As–O bond length. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.67 Å) and three longer (1.74 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one As atom to form corner-sharing ONa3As tetrahedra. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one As atom. In the sixth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the seventh O site, O is bonded in a linear geometry to two Na atoms. In the eighth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra. In the ninth O site, O is bonded to three equivalent Na and one As atom to form distorted corner-sharing ONa3As tetrahedra.