Materials Data on BaSm2(CoO3)2 by Materials Project

Abstract

BaSm2(CoO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with seven equivalent SmO6 pentagonal pyramids, a cornercorner with one CoO5 square pyramid, an edgeedge with one SmO6 pentagonal pyramid, and edges with four equivalent CoO5 square pyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.49 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one SmO6 pentagonal pyramid, corners with four equivalent CoO5 square pyramids, and edges with four equivalent SmO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSm3Co tetrahedra.