Materials Data on Ba2MnTeSe2 by Materials Project

Abstract

Ba2MnTeSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent Te2- and four Se2- atoms. There are two shorter (3.57 Å) and one longer (3.65 Å) Ba–Te bond lengths. There are a spread of Ba–Se bond distances ranging from 3.30–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to one Te2- and six Se2- atoms to form distorted BaTeSe6 pentagonal bipyramids that share corners with four equivalent BaTeSe6 pentagonal bipyramids, edges with two equivalent BaTeSe6 pentagonal bipyramids, edges with four equivalent MnTe2Se2 tetrahedra, and faces with two equivalent BaTeSe6 pentagonal bipyramids. The Ba–Te bond length is 3.53 Å. There are a spread of Ba–Se bond distances ranging from 3.39–3.47 Å. Mn2+ is bonded to two equivalent Te2- and two Se2- atoms to form MnTe2Se2 tetrahedra that share corners with two equivalent MnTe2Se2 tetrahedra and edges with four equivalent BaTeSe6 pentagonal bipyramids. Both Mn–Te bond lengths are 2.76 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Mn–Se bond lengths. Te2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedra tilt angles range from 51–53°. In the second Se2- site, Se2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedra tilt angles range from 23–53°.