Materials Data on V4Cu13(O13F2)2 by Materials Project

Abstract

V4Cu13(O13F2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of V–O bond distances ranging from 1.65–1.86 Å. There are eight inequivalent Cu+2.77+ sites. In the first Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.50 Å. In the second Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four VO4 tetrahedra and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the third Cu+2.77+ site, Cu+2.77+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four VO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.39 Å. In the fourth Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.64 Å. In the fifth Cu+2.77+ site, Cu+2.77+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.91 Å. In the sixth Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are one shorter (1.87 Å) and one longer (2.42 Å) Cu–F bond lengths. In the seventh Cu+2.77+ site, Cu+2.77+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are one shorter (2.39 Å) and one longer (2.51 Å) Cu–F bond lengths. In the eighth Cu+2.77+ site, Cu+2.77+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent F1- atoms. There are two shorter (1.82 Å) and two longer (2.52 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.82 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu+2.77+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and two Cu+2.77+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cu+2.77+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cu+2.77+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two Cu+2.77+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Cu+2.77+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.77+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cu+2.77+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Cu+2.77+ atoms.