Materials Data on Li3Al2VO6 by Materials Project

Abstract

Li3VAl2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent VO5 trigonal bipyramids, corners with three LiO5 trigonal bipyramids, corners with three AlO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five AlO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with three AlO5 trigonal bipyramids, corners with four LiO5 trigonal bipyramids, an edgeedge with one VO5 trigonal bipyramid, edges with two AlO5 trigonal bipyramids, and edges with three LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with three LiO5 trigonal bipyramids, corners with five AlO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with four LiO5 trigonal bipyramids, corners with four equivalent VO5 trigonal bipyramids, edges with two equivalent AlO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–2.02 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two LiO5 trigonal bipyramids, edges with two equivalent VO5 trigonal bipyramids, and edges with two equivalent AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.80–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V3+, and two Al3+ atoms to form OLi2Al2V trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2Al2V trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one V3+, and two Al3+ atoms to form OLi2Al2V trigonal bipyramids that share corners with eight OLi4Al trigonal bipyramids and edges with six OLi2Al2V trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Al3+ atom to form a mixture of corner and edge-sharing OLi4Al trigonal bipyramids. In the fourth O2- site, O2- is bonded to three Li1+, one V3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlV trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+, one V3+, and two Al3+ atoms to form a mixture of corner and edge-sharing OLi2Al2V trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one V3+, and two Al3+ atoms to form a mixture of corner and edge-sharing OLi2Al2V trigonal bipyramids.