Materials Data on Na5Te2H36AuO28 by Materials Project

Abstract

Na5AuH36Te2O28 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+ and six O2- atoms to form distorted face-sharing NaH2O6 hexagonal bipyramids. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.38–2.45 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one TeO6 octahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and a faceface with one NaH2O6 hexagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Au5+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Au–O bond lengths. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.07 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Te5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three H1+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Au5+, and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Au5+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.