DOI: 10.17188/1306478
title: Materials Data on Li4V3Fe2Sn3O16 by Materials Project

description: Li4V3Fe2Sn3O16 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 FeO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–2.07 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 SnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.78–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are three 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 FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 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 50–53°. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 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 V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiVFeSn tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiVFeSn tetrahedra and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with six OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiV2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe tetrahedra that share corners with three OLiV2Sn tetrahedra, corners with two equivalent OLiV2Fe trigonal pyramids, and an edgeedge with one OLiVFeSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom.