Materials Data on Na2TeH5SO10 by Materials Project

Abstract

Na2H5TeSO10 crystallizes in the monoclinic Cc 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 SO4 tetrahedra, edges with two equivalent TeO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.34–2.49 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent TeO6 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are five inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids and edges with two equivalent NaO6 octahedra. There are a spread of Te–O bond distances ranging from 1.91–2.00 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one H, and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the third O site, O is bonded in a distorted tetrahedral geometry to one Na, two H, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Te atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the tenth O site, O is bonded in a water-like geometry to one Na and one Te atom.