Materials Data on Ba2ZnAg2(SeO)2 by Materials Project

Abstract

Ba2Ag2Zn(SeO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.44 Å. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. Ag1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.77–2.80 Å. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and four equivalent O2- atoms. Both Zn–Se bond lengths are 3.27 Å. There are two shorter (1.88 Å) and two longer (2.49 Å) Zn–O bond lengths. Se2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Ag1+, and one Zn2+ atom. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.