Materials Data on Na2TiSi4H4O13 by Materials Project

Abstract

Na2TiSi4H4O13 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one NaO6 pentagonal pyramid, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent NaO6 pentagonal pyramids and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and four longer (1.96 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with three equivalent SiO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom.