Materials Data on Ba3SrMg2(TeO6)2 by Materials Project

Abstract

Ba3SrMg2(TeO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.89 Å) and six longer (2.92 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are nine shorter (2.89 Å) and three longer (2.90 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.90 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four MgO6 octahedra, and faces with four TeO6 octahedra. There are six shorter (2.87 Å) and six longer (2.89 Å) Sr–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six TeO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.13 Å) and three longer (2.14 Å) Mg–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six MgO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Mg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Mg2+, and one Te6+ atom.