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DOE OSTI2020

Materials Data on Ba2Ge5Ir4 by Materials Project

Ba2Ir4Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to two equivalent Ba, eight Ir, and ten Ge atoms. Both Ba–Ba bond lengths are 3.61 Å. There are a spread of Ba–Ir bond distances ranging from 3.51–3.99 Å. There are a spread of Ba–Ge bond distances ranging from 3.40–3.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four Ir atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ba and four Ir atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ba and four Ir atoms.

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Materials Data on Ba3Li by Materials Project

LiBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent Ba atoms. All Li–Ba bond lengths are 4.11 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ba atoms. There are four shorter (4.11 Å) and four longer (4.36 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Li and eight equivalent Ba atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra.

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Materials Data on Ba2PtAu by Materials Project

Ba2PtAu crystallizes in the orthorhombic Amm2 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 three equivalent Pt and four equivalent Au atoms. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Pt bond lengths. All Ba–Au bond lengths are 3.39 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Ba–Pt bond lengths are 3.39 Å. There are two shorter (3.41 Å) and one longer (3.48 Å) Ba–Au bond lengths. Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.04 Å. Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms.

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Materials Data on Ba3Au2 by Materials Project

Ba3Au2 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 Au atoms. All Ba–Au bond lengths are 3.48 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are three shorter (3.43 Å) and three longer (3.55 Å) Ba–Au bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to five equivalent Au atoms. There are a spread of Ba–Au bond distances ranging from 3.40–4.06 Å. Au is bonded in a 7-coordinate geometry to eight Ba and one Au atom. The Au–Au bond length is 3.29 Å.

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Materials Data on KBa3 by Materials Project

KBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. All K–Ba bond lengths are 4.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.44 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

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Materials Data on BaFeO3 by Materials Project

BaFeO3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.86–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted face and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the fourth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms.

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Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

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Materials Data on BaO2 by Materials Project

BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.12 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.42 Å. There are four inequivalent O sites. In the first O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–66°. In the second O site, O is bonded to five Ba atoms to form OBa5 trigonal bipyramids that share corners with six equivalent OBa6 octahedra, corners with eight OBa5 trigonal bipyramids, edges with six OBa5 trigonal bipyramids, and faces with three equivalent OBa6 octahedra. The corner-sharing octahedra tilt angles range from 24–69°. In the third O site, O is bonded in a 6-coordinate geometry to six Ba atoms. In the fourth O site, O is bonded to six Ba atoms to form distorted OBa6 octahedra that share corners with eight equivalent OBa6 octahedra, corners with twelve OBa5 trigonal bipyramids, edges with two equivalent OBa6 octahedra, and faces with six OBa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–62°.

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Materials Data on Ba9In4 by Materials Project

Ba9In4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a square co-planar geometry to four equivalent In atoms. All Ba–In bond lengths are 3.65 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent In atoms. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–In bond lengths. In the third Ba site, Ba is bonded in a distorted trigonal planar geometry to three equivalent In atoms. There are one shorter (3.58 Å) and two longer (3.69 Å) Ba–In bond lengths. In is bonded in a 7-coordinate geometry to seven Ba atoms.

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Materials Data on Ba3(LiBi)4 by Materials Project

Ba3(LiBi)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Ba and four Bi atoms to form distorted LiBa3Bi4 tetrahedra that share a cornercorner with one BaBi6 octahedra, corners with five equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, edges with six equivalent LiBa3Bi4 tetrahedra, and faces with four equivalent LiBa3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Li–Ba bond lengths are 3.60 Å. There are a spread of Li–Bi bond distances ranging from 3.05–3.08 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Li and six Bi atoms. There are two shorter (3.67 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with four equivalent LiBa3Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and edges with eight equivalent LiBa3Bi4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.60 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Li and three Ba atoms. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Li, six Ba, and one Bi atom. The Bi–Bi bond length is 3.03 Å.

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Materials Data on CsBa3 by Materials Project

CsBa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to fourteen Ba atoms. There are eight shorter (4.52 Å) and six longer (5.22 Å) Cs–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ba atoms. All Ba–Ba bond lengths are 4.52 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to six equivalent Cs and eight equivalent Ba atoms.

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Materials Data on Ba4Ga3Ge20 by Materials Project

Ba4Ga3Ge20 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 12-coordinate geometry to four equivalent Ga and eight equivalent Ge atoms. All Ba–Ga bond lengths are 3.91 Å. All Ba–Ge bond lengths are 3.72 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.53 Å) and twelve longer (3.65 Å) Ba–Ge bond lengths. Ga is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing GaBa4Ge4 tetrahedra. All Ga–Ge bond lengths are 2.56 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. There are one shorter (2.50 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.62 Å.

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Materials Data on Ba3Eu by Materials Project

Ba3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Ba–Ba bond lengths are 4.26 Å. All Ba–Eu bond lengths are 4.26 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

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Materials Data on BaV(AsO5)2 by Materials Project

BaV(AsO5)2 crystallizes in the monoclinic P2_1/c 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 2.78–3.32 Å. V is bonded to six O atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.20 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one As atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one As atom. In the third O site, O is bonded in a distorted water-like geometry to one Ba and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one V and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one As atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one As atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom.

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Materials Data on Ba3Mn by Materials Project

Ba3Mn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Mn atoms to form a mixture of distorted corner, edge, and face-sharing BaBa4Mn4 tetrahedra. All Ba–Ba bond lengths are 3.86 Å. All Ba–Mn bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Mn is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

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Materials Data on BaSi2 by Materials Project

BaSi2 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 9-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.40–3.63 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.82 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. Both Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Ba and three Si atoms. The Si–Si bond length is 2.41 Å.

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Materials Data on Ba3Sn5 by Materials Project

Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.

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Materials Data on BaGe2 by Materials Project

BaGe2 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 11-coordinate geometry to eleven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.51–3.93 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.43–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five Ba and three Ge atoms.

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