Materials Data on Li2V18O39 by Materials Project

Abstract

Li2V18O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 70–76°. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 71–77°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. There are eighteen inequivalent V+4.22+ sites. In the first V+4.22+ site, V+4.22+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.34 Å. In the third V+4.22+ site, V+4.22+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent VO5 trigonal bipyramids, edges with two equivalent LiO5 square pyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of V–O bond distances ranging from 1.68–2.00 Å. In the fourth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of V–O bond distances ranging from 1.78–2.14 Å. In the fifth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of V–O bond distances ranging from 1.89–2.07 Å. In the sixth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the seventh V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the eighth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the ninth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of V–O bond distances ranging from 1.79–2.13 Å. In the tenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.34 Å. In the eleventh V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.28 Å. In the twelfth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.39 Å. In the thirteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.34 Å. In the fourteenth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of V–O bond distances ranging from 1.73–2.10 Å. In the fifteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.33 Å. In the sixteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.38 Å. In the seventeenth V+4.22+ site, V+4.22+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the eighteenth V+4.22+ site, V+4.22+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.40 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.22+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.22+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.22+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the fifteenth O2- site, O2- is bonded to four V+4.22+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V+4.22+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.22+ atoms. In the twentieth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.22+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.22+ atoms. In the twenty-fourth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.22+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.22+ atoms. In the thirty-second O2- site, O2- is bonded to one Li1+ and three V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one V+4.22+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two V+4.22+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two V+4.22+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Li1+ and three V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms. In the thirty-eighth O2- site, O2- is bonded to four V+4.22+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.22+ atoms.