Materials Data on LiZnAsO4 by Materials Project

Abstract

LiZnAsO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four ZnO4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one As5+ atom.