Materials Data on Na3Zn3P3O16 by Materials Project

Abstract

Na3Zn3P3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.50 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fourth 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 1.83 Å. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom.