Materials Data on Ba4LaGe3SbSe13 by Materials Project

Abstract

Ba4LaGe3SbSe13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 3.38–3.63 Å. In the second 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 3.37–3.51 Å. In the third 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 3.31–3.63 Å. In the fourth 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 3.30–3.65 Å. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.45 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.42 Å. Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.38 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded to four Ba2+ and one Ge4+ atom to form distorted SeBa4Ge square pyramids that share corners with two equivalent SeBa3LaGe trigonal bipyramids, an edgeedge with one SeBa4Ge square pyramid, and an edgeedge with one SeBa3LaGe trigonal bipyramid. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one La3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded to three Ba2+, one La3+, and one Ge4+ atom to form distorted SeBa3LaGe trigonal bipyramids that share corners with two equivalent SeBa4Ge square pyramids, corners with two equivalent SeBa3LaGe trigonal bipyramids, and an edgeedge with one SeBa4Ge square pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one La3+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb3+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+, one La3+, one Ge4+, and one Sb3+ atom. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+, one Ge4+, and one Sb3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two equivalent La3+, and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Ge4+ atom.