Materials Data on Ba4In2Te2Se5 by Materials Project

Abstract

Ba4In2Te2Se5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five Se2- atoms. All Ba–Te bond lengths are 4.06 Å. There are one shorter (3.27 Å) and four longer (3.45 Å) Ba–Se bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form edge-sharing InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.85 Å. Both In–Se bond lengths are 2.59 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. The corner-sharing octahedral tilt angles are 41°.