Materials Data on Na3Zn3As3O16 by Materials Project

Abstract

Na3Zn3As3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.99 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.76 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to 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 trigonal planar geometry to one Na, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one As atom.