Materials Data on Li3VAs2O9 by Materials Project

Li3VAs2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.67 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four AsO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four AsO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.61–1.96 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 two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom.