Materials Data on Na6Zn3P4O19 by Materials Project

Na6Zn3P4O19 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 three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–79°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, corners with three PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–82°. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with six NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Zn–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are nine 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 linear geometry to two Na atoms. In the third O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Zn, and one P atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to three equivalent Na and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Na and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three equivalent Na and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Zn, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na, one Zn, and one P atom.