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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSrLuBiO6 by Materials Project

BaSrLuBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are three shorter (2.18 Å) and three longer (2.20 Å) Lu–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Lu3(BiO6)3 by Materials Project

Ba4Sr2Lu3(BiO6)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.39 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.72 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. There are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Lu–O bond distances ranging from 2.18–2.20 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Lu–O bond distances ranging from 2.18–2.21 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are one shorter (2.13 Å) and five longer (2.14 Å) Bi–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrLu2(BiO6)2 by Materials Project

Ba3SrLu2(BiO6)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 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 four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are four shorter (3.03 Å) and eight longer (3.05 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 two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 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 two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. All Ba–O bond lengths are 3.03 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent BiO6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) Sr–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Lu–O bond distances ranging from 2.16–2.18 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.11 Å) and five longer (2.12 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗