Materials Data on Na2V6O15 by Materials Project

Abstract

Na2V6O15 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 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.31 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.49 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.98 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.66–2.21 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one V+4.67+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one V+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one V+4.67+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms.