DOI: 10.17188/1714160
title: Materials Data on K2V6CdCu9O26 by Materials Project

description: K2V6Cu9CdO26 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–75°. There are a spread of V–O bond distances ranging from 1.69–1.93 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–71°. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.69–1.78 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–49°. There is one shorter (1.71 Å) and three longer (1.78 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CdO6 octahedra, corners with four CuO6 octahedra, and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of V–O bond distances ranging from 1.70–1.80 Å. There are seven inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with four VO4 tetrahedra, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.93–2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with four VO4 tetrahedra, edges with three CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.92–2.16 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, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.05 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CdO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, edges with three CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.53 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.20–2.47 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one V5+, two equivalent Cu2+, and one Cd2+ atom to form distorted corner-sharing OVCdCu2 trigonal pyramids. In the second O2- site, O2- is bonded to one V5+ and three Cu2+ atoms to form corner-sharing OVCu3 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to one K1+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one V5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+, two Cu2+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V5+, and one Cd2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and three Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and three Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one V5+, and one Cd2+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one V5+, and one Cu2+ atom.