DOI: 10.17188/1682129
title: Materials Data on V12Cu10O33 by Materials Project

description: V12Cu10O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.35 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CuO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.80–2.09 Å. In the third V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two CuO4 tetrahedra, corners with three VO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–2.03 Å. In the fourth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.33 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid, corners with two CuO4 trigonal pyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.71–1.87 Å. In the sixth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.73–2.34 Å. In the seventh V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. In the eighth V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.32 Å. In the ninth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO4 tetrahedra and corners with three VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the tenth V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one CuO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.73–2.14 Å. In the eleventh V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO4 tetrahedra, corners with two CuO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.75–2.08 Å. In the twelfth V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO5 trigonal bipyramid and corners with two CuO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.77–2.19 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.76 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two VO5 trigonal bipyramids and edges with two equivalent CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.09 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.06 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.89 Å) and one longer (2.52 Å) Cu–O bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.75 Å. In the eighth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two VO5 trigonal bipyramids and edges with two equivalent CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.14 Å. In the ninth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and edges with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.13 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.38 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.67+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one V+4.67+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two V+4.67+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.67+ and two Cu1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+4.67+ and one Cu1+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cu1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cu1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cu1+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cu1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.67+ and two Cu1+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cu1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Cu1+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+4.67+ and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two V+4.67+ and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and two Cu1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two V+4.67+ and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three V+4.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two V+4.67+ and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three V+4.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cu1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and three Cu1+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+ and two Cu1+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two V+4.67+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms.