Materials Data on NaV6O13 by Materials Project

Abstract

NaV6O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.89 Å. There are twelve inequivalent V+4.17+ sites. In the first V+4.17+ site, V+4.17+ 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 1.90–2.06 Å. In the second V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.40 Å. In the third V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.41 Å. In the fourth V+4.17+ site, V+4.17+ 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 fifth V+4.17+ site, V+4.17+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.00 Å. In the sixth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of V–O bond distances ranging from 1.91–2.25 Å. In the seventh V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of V–O bond distances ranging from 1.78–2.25 Å. In the eighth V+4.17+ site, V+4.17+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra and corners with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of V–O bond distances ranging from 1.68–2.02 Å. In the ninth V+4.17+ site, V+4.17+ 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 tenth V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.42 Å. In the eleventh V+4.17+ site, V+4.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.42 Å. In the twelfth V+4.17+ site, V+4.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the second O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two V+4.17+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.17+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and two V+4.17+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.17+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.17+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.17+ atoms. In the twenty-fifth O2- site, O2- is bonded to four V+4.17+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.17+ atoms.