Materials Data on YCu2Bi2(SeO2)2 by Materials Project

Abstract

Bi2YO4Cu2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each CuSe sheet, Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.50+ atoms. In each Y(BiO2)2 sheet, Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.25 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra.