DOI: 10.17188/1740159
title: Materials Data on Li4V5Ni3O16 by Materials Project

description: Li4V5Ni3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of V–O bond distances ranging from 1.88–2.19 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.77–2.32 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.80–2.25 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–O bond distances ranging from 2.00–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ni–O bond distances ranging from 1.99–2.15 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 1.99–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form a mixture of distorted corner and edge-sharing OLiV3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form OLiV2Ni tetrahedra that share corners with four OLiV2Ni tetrahedra and corners with two equivalent OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with three OLiV2Ni tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV2Ni tetrahedra, and an edgeedge with one OLiV3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Ni2+ atoms to form corner-sharing OLiVNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Ni2+ atom.