Materials Data on NaLi2AsO4 by Materials Project

Abstract

NaLi2AsO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one As5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one As5+ atom to form distorted corner-sharing ONaLi2As trigonal pyramids. In the third O2- site, O2- is bonded to one Na1+, two equivalent Li1+, and one As5+ atom to form distorted corner-sharing ONaLi2As trigonal pyramids.