Materials Data on Na6Te2H28RuO30 by Materials Project

Abstract

Na6RuH28Te2O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to one H and six O atoms. The Na–H bond length is 2.55 Å. There are a spread of Na–O bond distances ranging from 2.37–2.58 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Ru is bonded to six O atoms to form RuO6 octahedra that share edges with two equivalent TeO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.76–2.05 Å. There are fourteen inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 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 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. Te is bonded to six O atoms to form TeO6 octahedra that share an edgeedge with one RuO6 octahedra. There are a spread of Te–O bond distances ranging from 1.88–2.05 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the second O site, O is bonded in a water-like geometry to one Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the fourth O site, O is bonded in a water-like geometry to two H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ru atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ru, one H, and one Te atom. In the seventh O site, O is bonded to one Ru, two H, and one Te atom to form distorted corner-sharing OTeH2Ru tetrahedra. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two H and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three H and one Te atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twelfth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two Na, one H, and one Te atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms.