Materials Data on Na2CoSiO4 by Materials Project

Abstract

Na2CoSiO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent NaO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one Co2+, and one Si4+ atom to form distorted corner-sharing ONa2CoSi tetrahedra.