Materials Data on V6CuO15 by Materials Project

Abstract

V6CuO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.31 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.19 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.34 Å. Cu1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.83+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.83+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+4.83+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms.