Materials Data on KBaSbSe3 by Materials Project

Abstract

KBaSbSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.72 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.59 Å) and one longer (2.65 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Ba2+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Ba2+, and one Sb3+ atom.