Materials Data on Ba2SrTm6O12 by Materials Project

Abstract

Ba2SrTm6O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.82 Å) and three longer (2.89 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.68 Å) and three longer (2.69 Å) Ba–O bond lengths. Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.56 Å) and three longer (2.58 Å) Sr–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.25–2.32 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–O bond distances ranging from 2.23–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Tm3+ atoms to form distorted OSr2Tm3 square pyramids that share corners with four equivalent OSr2Tm3 square pyramids and edges with six OBa2Tm3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Tm3 square pyramids.