Materials Data on VCuBi2O7 by Materials Project
VCuBi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra.