Materials Data on BaSbTe3 by Materials Project

Abstract

BaSbTe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven Te atoms. There are a spread of Ba–Te bond distances ranging from 3.45–3.65 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded to five Te atoms to form distorted SbTe5 square pyramids that share corners with two equivalent SbTe6 octahedra, corners with two equivalent SbTe5 square pyramids, and edges with three equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sb–Te bond distances ranging from 2.91–3.34 Å. In the second Sb2- site, Sb2- is bonded to six Te atoms to form distorted SbTe6 octahedra that share corners with two equivalent SbTe5 square pyramids, edges with four equivalent SbTe6 octahedra, and edges with three equivalent SbTe5 square pyramids. There are a spread of Sb–Te bond distances ranging from 2.91–3.48 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Sb2- atoms. In the second Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with two equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the third Te site, Te is bonded to four Ba2+ and one Sb2- atom to form distorted TeBa4Sb trigonal bipyramids that share corners with three equivalent TeSb5 square pyramids, corners with four equivalent TeBa4Sb trigonal bipyramids, and edges with four TeBa4Sb trigonal bipyramids. In the fourth Te site, Te is bonded in a 1-coordinate geometry to one Sb2- and one Te atom. The Te–Te bond length is 3.11 Å. In the fifth Te site, Te is bonded to five Sb2- atoms to form distorted TeSb5 square pyramids that share corners with five TeBa4Sb trigonal bipyramids and edges with four equivalent TeSb5 square pyramids. In the sixth Te site, Te is bonded in a 4-coordinate geometry to two equivalent Ba2+ and three Te atoms. Both Te–Te bond lengths are 3.19 Å.