Materials Data on Ba2InSbTe5 by Materials Project

Abstract

Ba2InSbTe5 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 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–3.97 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent SbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.81–2.89 Å. Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share edges with two equivalent SbTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Sb–Te bond distances ranging from 2.88–3.57 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Sb3+ atom. In the second Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa4Sb square pyramids and edges with four TeBa4In square pyramids. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In3+, and two equivalent Sb3+ atoms. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one Sb3+ atom to form TeBa4Sb square pyramids that share corners with four equivalent TeBa4In square pyramids and edges with four TeBa4Sb square pyramids. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Sb3+ atoms.