Materials Data on NaZnSiHO4 by Materials Project

Abstract

NaZnSiHO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.57 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONa2ZnSi tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zn2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Si4+, and one H1+ atom.