Materials Data on Ba3SrEr2(MoO6)2 by Materials Project

Ba3SrEr2(MoO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 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 twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.11 Å. 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 ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.10 Å. In the third 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 ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.15 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 ErO6 octahedra, and faces with four MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.21 Å) and four longer (2.22 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Er–O bond distances ranging from 2.21–2.23 Å. There are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ErO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six ErO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mo–O bond distances ranging from 1.95–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Er3+, and one Mo5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, one Er3+, and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Er3+, and one Mo5+ atom.