Materials Data on Na2ZnPO5 by Materials Project
Na2ZnPO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.34–2.78 Å. In the second Na site, Na is bonded to four O atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and corners with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and a cornercorner with one NaO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent NaO4 trigonal pyramids. There is two shorter (1.54 Å) and two longer (1.58 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zn, and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent Zn atoms.