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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSr3Yb2(ReO6)2 by Materials Project

BaSr3Yb2(ReO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. 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 SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ba–O bond lengths. There are three inequivalent Sr2+ sites. In the first Sr2+ site, 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 SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.96 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with four YbO6 octahedra, and faces with four ReO6 octahedra. There are three shorter (2.94 Å) and nine longer (2.95 Å) Sr–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.23 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.93 Å) and three longer (1.94 Å) Re–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two Sr2+, one Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrYb2(ReO6)2 by Materials Project

Ba3SrYb2(ReO6)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 YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.97 Å) and six longer (2.99 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 YbO6 octahedra, and faces with four ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–2.98 Å. 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 YbO6 octahedra, and faces with four ReO6 octahedra. There are nine shorter (2.97 Å) and three longer (2.98 Å) Ba–O bond lengths. 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 YbO6 octahedra, and faces with four ReO6 octahedra. There are six shorter (2.96 Å) and six longer (2.97 Å) Sr–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.25 Å) and three longer (2.26 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six ReO6 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 (2.26 Å) and three longer (2.27 Å) Yb–O bond lengths. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six YbO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Re–O bond lengths are 1.94 Å. 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 Yb3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Yb3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrYbReO6 by Materials Project

BaSrYbReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.96 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.96 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent ReO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.25 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent YbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Yb3+, and one Re5+ atom.

36 MATERIALS SCIENCE↗