Materials Data on Li5WNO4 by Materials Project

Abstract

Li5WNO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiNO4 trigonal bipyramids, corners with four equivalent WNO4 trigonal bipyramids, an edgeedge with one LiNO4 trigonal bipyramid, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one N3- and four O2- atoms. The Li–N bond length is 2.03 Å. There are a spread of Li–O bond distances ranging from 2.07–2.34 Å. In the third Li1+ site, Li1+ is bonded to one N3- and four O2- atoms to form distorted LiNO4 trigonal bipyramids that share a cornercorner with one WNO4 trigonal bipyramid, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent WNO4 trigonal bipyramids, and edges with two equivalent LiO4 trigonal pyramids. The Li–N bond length is 2.36 Å. There are two shorter (2.05 Å) and two longer (2.08 Å) Li–O bond lengths. W6+ is bonded to one N3- and four O2- atoms to form distorted WNO4 trigonal bipyramids that share a cornercorner with one LiNO4 trigonal bipyramid, corners with eight equivalent LiO4 trigonal pyramids, and edges with two equivalent LiNO4 trigonal bipyramids. The W–N bond length is 1.79 Å. There is two shorter (1.96 Å) and two longer (1.97 Å) W–O bond length. N3- is bonded in a 4-coordinate geometry to three Li1+ and one W6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one W6+ atom to form a mixture of distorted edge, corner, and face-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 18–42°. In the second O2- site, O2- is bonded to five Li1+ and one W6+ atom to form a mixture of distorted edge, corner, and face-sharing OLi5W octahedra. The corner-sharing octahedra tilt angles range from 18–42°.