DOI: 10.17188/1303450
title: Materials Data on Li6V3Sb3O16 by Materials Project

description: Li6V3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Li–O bond distances ranging from 2.15–2.48 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–O bond distances ranging from 1.99–2.24 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 1.81–2.03 Å. In the fourth 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 1.82–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.16–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.18 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 LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 2.02–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Sb+3.67+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with two OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. The O–Sb bond length is 1.98 Å. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with six OLi2Sb2 tetrahedra and corners with two equivalent OLiV2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share a cornercorner with one OLi2V2 tetrahedra, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+3.67+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLi2Sb2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two OLi2V2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 tetrahedra that share a cornercorner with one OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, an edgeedge with one OLi2VSb tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. The O–Sb bond length is 1.99 Å.