Materials Data on BaV2Cu(AgO4)2 by Materials Project
BaV2Cu(AgO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent AgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent CuO6 octahedra and a cornercorner with one AgO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–85°. There are a spread of Ag–O bond distances ranging from 2.33–2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra and corners with six equivalent AgO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.53 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one V5+, and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, two equivalent Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one V5+, one Ag1+, and one Cu2+ atom.