Materials Data on KMgV3Cu4O13 by Materials Project
KMgCu4V3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.20 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.04–2.27 Å. There are three 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 MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of V–O bond distances ranging from 1.69–1.94 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of V–O bond distances ranging from 1.70–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.91–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one V5+, and two equivalent Cu2+ atoms to form distorted OMgVCu2 tetrahedra that share corners with two equivalent OCu4 trigonal pyramids and edges with two equivalent OMgVCu2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+, one V5+, and two Cu2+ atoms to form distorted OMgVCu2 tetrahedra that share a cornercorner with one OMgVCu2 tetrahedra, corners with two equivalent OCu4 trigonal pyramids, and edges with two OMgVCu2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mg2+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one V5+, and one Cu2+ atom.