Materials Data on Li4V5Sb3O16 by Materials Project

Abstract

Li4V5Sb3O16 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 four SbO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are three shorter (2.06 Å) and one longer (2.11 Å) Li–O bond lengths. 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 1.77–2.07 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 1.81–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.14 Å. There are five 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 SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 2.02–2.25 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four 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 45–57°. There are a spread of V–O bond distances ranging from 2.01–2.30 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.06–2.09 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. There are three inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Sb–O bond distances ranging from 2.20–2.28 Å. In the second Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. In the third Sb1+ site, Sb1+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. 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 one Li1+, two V5+, and one Sb1+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V5+, and two Sb1+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb tetrahedra that share corners with two equivalent OLiV3 tetrahedra, corners with five OLiV2Sb trigonal pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sb tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share a cornercorner with one OLiV2Sb tetrahedra, corners with two OLiV3 trigonal pyramids, and an edgeedge with one OLiV2Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Sb1+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three V5+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLiV2Sb tetrahedra, a cornercorner with one OLiV3 trigonal pyramid, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb1+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with four OLiV2Sb tetrahedra, corners with three OLiV2Sb trigonal pyramids, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V5+ atoms to form distorted OLiV3 tetrahedra that share corners with two equivalent OLiV2Sb tetrahedra, corners with three OLiV3 trigonal pyramids, and edges with two OLiV2Sb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Sb1+ atom.