Materials Data on Ba4In2Te2S5 by Materials Project

Abstract

Ba4In2Te2S5 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.47 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five S2- atoms. All Ba–Te bond lengths are 3.97 Å. There are one shorter (3.13 Å) and four longer (3.35 Å) Ba–S bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form distorted edge-sharing InTe2S2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–S bond lengths are 2.47 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 40°.