Materials Data on Ba2CoAg2(SeO)2 by Materials Project

Abstract

Ba2CoAg2(SeO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ba–Se bond lengths are 3.36 Å. All Ba–O bond lengths are 2.80 Å. Co2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Co–O bond lengths are 2.09 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.78 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ag1+ atoms. O2- is bonded to four equivalent Ba2+ and two equivalent Co2+ atoms to form a mixture of edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.