Materials Data on Li4V3Co2Sn3O16 by Materials Project

Abstract

Li4V3Co2Sn3O16 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 three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.07 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 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.12 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 CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.75–2.35 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.10–2.35 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.11–2.38 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 CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 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 2.06–2.13 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 CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 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 CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 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 Co2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn+3.33+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiVCoSn tetrahedra. In the third O2- site, O2- is bonded in a distorted 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 corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form a mixture of distorted edge and corner-sharing OLiVCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form distorted corner-sharing OLiVCoSn tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. 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 rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom.