Materials Data on Na2TePH3O11 by Materials Project

Abstract

Na2PH3TeO11 crystallizes in the hexagonal P6_3 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 NaO6 octahedra that share corners with three equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (2.45 Å) and three longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.54 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.54 Å) and one longer (1.60 Å) P–O bond length. H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. Te is bonded to six O atoms to form TeO6 octahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is three shorter (1.93 Å) and three longer (1.94 Å) Te–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Te atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Na and three equivalent H atoms. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Na, one P, and one H atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Na and one Te atom.