Materials Data on Li2V4Si4O13 by Materials Project

Abstract

Li2V4Si4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. There are four inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with six SiO4 tetrahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 2.17–2.31 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with six SiO4 tetrahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 2.16–2.25 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four SiO4 tetrahedra, edges with four VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of V–O bond distances ranging from 2.19–2.29 Å. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with four SiO4 tetrahedra, edges with four VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of V–O bond distances ranging from 2.19–2.33 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–71°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six VO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three V2+ and one Si4+ atom to form distorted OV3Si tetrahedra that share corners with six OLiV2Si tetrahedra, a cornercorner with one OLiV2Si trigonal pyramid, edges with two OV3Si tetrahedra, and an edgeedge with one OLiV2Si trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two V2+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiV2Si trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two V2+, and one Si4+ atom to form distorted OLiV2Si tetrahedra that share corners with four OV3Si tetrahedra, corners with three equivalent OLiV2Si trigonal pyramids, and an edgeedge with one OV3Si tetrahedra. In the sixth O2- site, O2- is bonded to three V2+ and one Si4+ atom to form distorted OV3Si tetrahedra that share corners with three OV3Si tetrahedra, corners with three equivalent OLiV2Si trigonal pyramids, and edges with three OLiV2Si tetrahedra. In the seventh O2- site, O2- is bonded to three V2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OV3Si tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two V2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms.