Materials Data on Ba2AsSe4O3 by Materials Project

Abstract

Ba2AsSe4O3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ba2AsSe4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 3-coordinate geometry to two equivalent Se and three O2- atoms. There are one shorter (3.33 Å) and one longer (3.42 Å) Ba–Se bond lengths. There are one shorter (2.59 Å) and two longer (2.84 Å) Ba–O bond lengths. As2+ is bonded in a trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.43 Å) and two longer (2.48 Å) As–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one As2+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one As2+ atom. In the third Se site, Se is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.35 Å.