DOI: 10.17188/1305053
title: Materials Data on Li4V3Ni2Sn3O16 by Materials Project

description: Li4V3Ni2Sn3O16 is Spinel-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 three equivalent NiO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.11 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 1.79–2.03 Å. In the third 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 1.79–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of V–O bond distances ranging from 1.89–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.83–2.07 Å. There are two 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 SnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ni–O bond distances ranging from 2.13–2.23 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 SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ni–O bond distances ranging from 2.13–2.23 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 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+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ni2+, and two Sn+3.33+ atoms to form distorted OLiNiSn2 trigonal pyramids that share corners with four OLiVSn2 tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and edges with two OLiVNiSn tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Sn+3.33+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiVNiSn tetrahedra and corners with three OLiNiSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiVNiSn tetrahedra and an edgeedge with one OLiV2Ni trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiVSn2 tetrahedra, corners with two OLiNiSn2 trigonal pyramids, an edgeedge with one OLiVNiSn tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiVSn2 tetrahedra, corners with two OLiNiSn2 trigonal pyramids, an edgeedge with one OLiVNiSn tetrahedra, and an edgeedge with one OLiNiSn2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Ni2+ atom to form distorted OLiV2Ni trigonal pyramids that share corners with five OLiVSn2 tetrahedra, a cornercorner with one OLiNiSn2 trigonal pyramid, and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and an edgeedge with one OLiVNiSn tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom to form distorted OLiVNiSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Ni trigonal pyramid, and an edgeedge with one OLiVNiSn tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.67+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Ni2+, and one Sn+3.33+ atom.