Materials Data on Na3Te(PO7)2 by Materials Project

Na3Te(PO7)2 crystallizes in the orthorhombic C222_1 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 TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is one shorter (1.51 Å) and three longer (1.55 Å) P–O bond length. Te is bonded to six O atoms to form distorted TeO6 octahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.93 Å) and two longer (1.94 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Te atom.