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Materials Data on Ba4Ti3PtO12 by Materials Project

Ba4Ti3PtO12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four PtO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with six TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are nine shorter (2.90 Å) and three longer (2.98 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 nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four PtO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.85–2.97 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent PtO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ba–O bond distances ranging from 2.79–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (2.97 Å) Ba–O bond lengths. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.97 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent PtO6 octahedra, and faces with five TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are nine shorter (2.90 Å) and three longer (2.94 Å) Ba–O bond lengths. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.97 Å) and three longer (2.02 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PtO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (2.02 Å) Ti–O bond length. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (1.95 Å) and three longer (2.05 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are three shorter (1.98 Å) and three longer (2.04 Å) Ti–O bond lengths. There are three inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.07 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.02 Å) and three longer (2.07 Å) Pt–O bond lengths. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.04 Å) and three longer (2.05 Å) Pt–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the tenth O2- site, O2- is bonded to four Ba2+, one Ti4+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4TiPt octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ti4+, and one Pt4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGaGe by Materials Project

Ba(GaGe) crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.48 Å. In the second Ba site, Ba is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing BaGa6Ge6 cuboctahedra. All Ba–Ga bond lengths are 3.46 Å. All Ba–Ge bond lengths are 3.74 Å. Ga is bonded in a 3-coordinate geometry to six Ba and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.57 Å. Ge is bonded in a 3-coordinate geometry to six Ba and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cd11Ge12 by Materials Project

Ba4Cd11Ge12 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Cd and twelve equivalent Ge atoms. All Ba–Cd bond lengths are 3.70 Å. All Ba–Ge bond lengths are 3.81 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Cd and eight equivalent Ge atoms. All Ba–Cd bond lengths are 4.12 Å. All Ba–Ge bond lengths are 3.86 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to one Ba, one Cd, and three equivalent Ge atoms. The Cd–Cd bond length is 2.68 Å. All Cd–Ge bond lengths are 2.75 Å. In the second Cd site, Cd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing CdBa4Ge4 tetrahedra. All Cd–Ge bond lengths are 2.79 Å. Ge is bonded in a 4-coordinate geometry to three Ba, three Cd, and one Ge atom. The Ge–Ge bond length is 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pa by Materials Project

Ba3Pa is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with twelve equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra. All Ba–Ba bond lengths are 4.08 Å. All Ba–Pa bond lengths are 4.08 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pa atoms to form distorted BaBa8Pa4 cuboctahedra that share corners with four equivalent BaBa8Pa4 cuboctahedra, corners with eight equivalent PaBa12 cuboctahedra, edges with twenty-four BaBa8Pa4 cuboctahedra, faces with six equivalent PaBa12 cuboctahedra, and faces with twelve BaBa8Pa4 cuboctahedra. All Ba–Pa bond lengths are 4.08 Å. Pa is bonded to twelve Ba atoms to form PaBa12 cuboctahedra that share corners with four equivalent PaBa12 cuboctahedra, corners with eight equivalent BaBa8Pa4 cuboctahedra, edges with eight equivalent PaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pa4 cuboctahedra, faces with four equivalent PaBa12 cuboctahedra, and faces with fourteen BaBa8Pa4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ho by Materials Project

Ba3Ho is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ho atoms to form BaBa8Ho4 cuboctahedra that share corners with twelve equivalent BaBa8Ho4 cuboctahedra, edges with eight equivalent HoBa12 cuboctahedra, edges with sixteen BaBa8Ho4 cuboctahedra, faces with four equivalent HoBa12 cuboctahedra, and faces with fourteen BaBa8Ho4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Ho bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ho atoms to form BaBa8Ho4 cuboctahedra that share corners with four equivalent BaBa8Ho4 cuboctahedra, corners with eight equivalent HoBa12 cuboctahedra, edges with twenty-four BaBa8Ho4 cuboctahedra, faces with six equivalent HoBa12 cuboctahedra, and faces with twelve BaBa8Ho4 cuboctahedra. All Ba–Ho bond lengths are 4.17 Å. Ho is bonded to twelve Ba atoms to form HoBa12 cuboctahedra that share corners with four equivalent HoBa12 cuboctahedra, corners with eight equivalent BaBa8Ho4 cuboctahedra, edges with eight equivalent HoBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ho4 cuboctahedra, faces with four equivalent HoBa12 cuboctahedra, and faces with fourteen BaBa8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr by Materials Project

Ba3Sr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with twelve equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.51 Å) Ba–Ba bond lengths. All Ba–Sr bond lengths are 4.51 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with four equivalent BaBa8Sr4 cuboctahedra, corners with eight equivalent SrBa12 cuboctahedra, edges with twenty-four BaBa8Sr4 cuboctahedra, faces with six equivalent SrBa12 cuboctahedra, and faces with twelve BaBa8Sr4 cuboctahedra. All Ba–Sr bond lengths are 4.42 Å. Sr is bonded to twelve Ba atoms to form SrBa12 cuboctahedra that share corners with four equivalent SrBa12 cuboctahedra, corners with eight equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ac by Materials Project

Ba3Ac is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with twelve equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra. There are four shorter (4.29 Å) and four longer (4.34 Å) Ba–Ba bond lengths. All Ba–Ac bond lengths are 4.34 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ac atoms to form BaBa8Ac4 cuboctahedra that share corners with four equivalent BaBa8Ac4 cuboctahedra, corners with eight equivalent AcBa12 cuboctahedra, edges with twenty-four BaBa8Ac4 cuboctahedra, faces with six equivalent AcBa12 cuboctahedra, and faces with twelve BaBa8Ac4 cuboctahedra. All Ba–Ac bond lengths are 4.29 Å. Ac is bonded to twelve Ba atoms to form AcBa12 cuboctahedra that share corners with four equivalent AcBa12 cuboctahedra, corners with eight equivalent BaBa8Ac4 cuboctahedra, edges with eight equivalent AcBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ac4 cuboctahedra, faces with four equivalent AcBa12 cuboctahedra, and faces with fourteen BaBa8Ac4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCu(C2O7)2 by Materials Project

BaCu(C2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.45 Å. Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.94 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Cu, and one C atom. In the third O site, O is bonded in a single-bond geometry to one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two O atoms. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Ba, one Cu, and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Cu and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Yb by Materials Project

Ba3Yb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with twelve equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Yb bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Yb atoms to form BaBa8Yb4 cuboctahedra that share corners with four equivalent BaBa8Yb4 cuboctahedra, corners with eight equivalent YbBa12 cuboctahedra, edges with twenty-four BaBa8Yb4 cuboctahedra, faces with six equivalent YbBa12 cuboctahedra, and faces with twelve BaBa8Yb4 cuboctahedra. All Ba–Yb bond lengths are 4.32 Å. Yb is bonded to twelve Ba atoms to form YbBa12 cuboctahedra that share corners with four equivalent YbBa12 cuboctahedra, corners with eight equivalent BaBa8Yb4 cuboctahedra, edges with eight equivalent YbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Yb4 cuboctahedra, faces with four equivalent YbBa12 cuboctahedra, and faces with fourteen BaBa8Yb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Ti7MnO20 by Materials Project

Ba3Sr5Ti7MnO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.21 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.13 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.13 Å. In the ninth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.98 Å. There are twenty inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.03 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.20 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.08 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.06 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.17 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.02 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.10 Å. There are twenty-eight inequivalent Ti+3.14+ sites. In the first Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.23 Å. In the second Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.27 Å. In the third Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ti–O bond distances ranging from 1.97–2.61 Å. In the fourth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 trigonal pyramid, and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.00–2.15 Å. In the sixth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ti–O bond distances ranging from 1.99–2.20 Å. In the seventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.93–2.27 Å. In the eighth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.00–2.46 Å. In the tenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 1.96–2.09 Å. In the eleventh Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the thirteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one TiO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 1.99–2.18 Å. In the fourteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ti–O bond distances ranging from 1.95–2.33 Å. In the fifteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one MnO4 tetrahedra, and a cornercorner with one TiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ti–O bond distances ranging from 1.99–2.19 Å. In the sixteenth Ti+3.14+ site, Ti+3.14+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Ti–O bond distances ranging from 2.00–2.22 Å. In the seventeenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the eighteenth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ti–O bond distances ranging from 1.83–1.89 Å. In the nineteenth Ti+3.14+ site, Ti+3.14+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.01 Å. In the twentieth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.97 Å. In the twenty-first Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two TiO6 octahedra and a cornercorner with one MnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Ti–O bond distances ranging from 1.85–1.97 Å. In the twenty-second Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–1.94 Å. In the twenty-third Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the twenty-fourth Ti+3.14+ site, Ti+3.14+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Ti–O bond length. In the twenty-fifth Ti+3.14+ site, Ti+3.14+ is bonded to four O2- atoms to form corner-sharing TiO4 trigonal pyramids. The corner-sharing octahedra tilt a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlGe)2 by Materials Project

Ba3Al2Ge2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both Ba–Al bond lengths are 3.53 Å. There are four shorter (3.52 Å) and one longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded to eight equivalent Al and four equivalent Ge atoms to form a mixture of edge and face-sharing BaAl8Ge4 cuboctahedra. All Ba–Al bond lengths are 3.62 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.61 Å. Both Al–Ge bond lengths are 2.61 Å. Ge is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ag2 by Materials Project

Ba3Ag2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in an octahedral geometry to six equivalent Ag atoms. All Ba–Ag bond lengths are 3.58 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ag atoms. There are three shorter (3.47 Å) and three longer (3.56 Å) Ba–Ag bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to five equivalent Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.54–4.22 Å. Ag is bonded in a 9-coordinate geometry to eight Ba and one Ag atom. The Ag–Ag bond length is 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiSi3 by Materials Project

Ba2LiSi3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Si atoms. There are a spread of Li–Ba bond distances ranging from 3.51–3.53 Å. There are one shorter (2.66 Å) and two longer (2.67 Å) Li–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Si atoms to form a mixture of distorted edge and face-sharing BaLi4Si8 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.51–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Si atoms to form a mixture of distorted edge and face-sharing BaLi2Si10 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.38–3.62 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li and six Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHg11 by Materials Project

BaHg11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twenty Hg atoms to form distorted BaHg20 cuboctahedra that share corners with four equivalent HgHg12 cuboctahedra and faces with eight equivalent BaHg20 cuboctahedra. There are a spread of Ba–Hg bond distances ranging from 3.82–4.15 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and five longer (3.36 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded to twelve Hg atoms to form HgHg12 cuboctahedra that share corners with twelve equivalent BaHg20 cuboctahedra. All Hg–Hg bond lengths are 3.36 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.10 Å) and three longer (3.16 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to two equivalent Ba and eight Hg atoms. There are two shorter (3.17 Å) and four longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. There are four shorter (3.23 Å) and four longer (3.36 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to one Ba and nine Hg atoms. The Hg–Ba bond length is 3.82 Å. Both Hg–Hg bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LiGe3 by Materials Project

LiBa2Ge3 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to six Ba and three Ge atoms. There are four shorter (3.58 Å) and two longer (3.60 Å) Li–Ba bond lengths. There are one shorter (2.62 Å) and two longer (2.65 Å) Li–Ge bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Li and eight Ge atoms to form a mixture of distorted edge and face-sharing BaLi4Ge8 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.53–3.63 Å. In the second Ba site, Ba is bonded to two equivalent Li and ten Ge atoms to form a mixture of distorted edge and face-sharing BaLi2Ge10 cuboctahedra. There are a spread of Ba–Ge bond distances ranging from 3.45–3.69 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms. In the second Ge site, Ge is bonded in a distorted single-bond geometry to one Li and six Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO by Materials Project

Ba3GeO is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent O atoms. There are one shorter (3.34 Å) and one longer (3.49 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.79 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent O atoms. There are a spread of Ba–Ge bond distances ranging from 3.35–3.83 Å. There are one shorter (2.78 Å) and one longer (2.79 Å) Ba–O bond lengths. Ge is bonded in a 8-coordinate geometry to eight Ba atoms. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ge20Au3 by Materials Project

Ba4Au3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.63 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Ge atoms. All Ba–Au bond lengths are 3.89 Å. All Ba–Ge bond lengths are 3.69 Å. Au is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of corner and edge-sharing AuBa4Ge4 tetrahedra. All Au–Ge bond lengths are 2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. All Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to three Ba, one Au, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7(BIr)12 by Materials Project

Ba7(IrB)12 is alpha Pu-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to one Ir and two equivalent B atoms. The Ba–Ir bond length is 3.14 Å. Both Ba–B bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a distorted cuboctahedral geometry to six equivalent Ir and six equivalent B atoms. All Ba–Ir bond lengths are 3.58 Å. All Ba–B bond lengths are 3.51 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two Ba and four B atoms. There are two shorter (2.13 Å) and two longer (2.17 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 4-coordinate geometry to three Ba and four Ir atoms. In the second B site, B is bonded in a 5-coordinate geometry to four Ir and one B atom. The B–B bond length is 1.83 Å.

36 MATERIALS SCIENCE↗