Materials Data on K2NaTeO12 by Materials Project

Abstract

K2NaTeO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Te is bonded to six O atoms to form distorted edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.82–2.22 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Na, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.41 Å. In the third O site, O is bonded to two equivalent K and two equivalent Te atoms to form edge-sharing OK2Te2 tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one K and two equivalent O atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one Na, and one O atom. The O–O bond length is 1.26 Å.