Materials Data on Na2TiSi4H4O13 by Materials Project

Abstract

Na2TiSi4H4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.54 Å. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Si4+ atom.