DOI: 10.17188/1655122
title: Materials Data on Li4V3Ni2Sb3O16 by Materials Project

description: Li4V3Ni2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 three equivalent NiO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.96–2.23 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 1.75–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.82–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.03–2.12 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.42 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 four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.05–2.36 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Ni2+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni2+, and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing OLiVSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Sb3+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiV2Ni tetrahedra and corners with two equivalent OLiVNiSb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one V5+, one Ni2+, and one Sb3+ atom to form distorted OLiVNiSb tetrahedra that share corners with three OLiVSb2 tetrahedra, corners with three equivalent OLiVNiSb trigonal pyramids, and an edgeedge with one OLiVNiSb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Ni2+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Ni2+, and one Sb3+ atom to form distorted OLiVNiSb trigonal pyramids that share corners with five OLiV2Ni tetrahedra, a cornercorner with one OLiVNiSb trigonal pyramid, an edgeedge with one OLiVSb2 tetrahedra, and an edgeedge with one OLiVNiSb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent V5+, and one Ni2+ atom to form distorted OLiV2Ni tetrahedra that share corners with two equivalent OLiV2Sb tetrahedra and corners with two equivalent OLiVNiSb trigonal pyramids.