Materials Data on VCu2BiO6 by Materials Project

Abstract

BiCu2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 four CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CuO5 square pyramids and corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.82 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CuO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.27 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three VO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.29 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with three VO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.26 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.80 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.60 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one V5+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to two Cu2+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra.