Materials Data on YFe2Bi2(SeO2)2 by Materials Project

Abstract

Y(BiO2)2(FeSe)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two FeSe sheets oriented in the (0, 0, 1) direction and two Y(BiO2)2 sheets oriented in the (0, 0, 1) direction. In each FeSe sheet, Fe+2.50+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.58 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe+2.50+ 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 2.41 Å. Bi2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.27 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi2+ atoms to form a mixture of corner and edge-sharing OY2Bi2 tetrahedra.