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DOE OSTI2020

Materials Data on Ba3Al5 by Materials Project

Ba3Al5 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 in a 6-coordinate geometry to six equivalent Ba and twelve Al atoms. All Ba–Ba bond lengths are 3.97 Å. There are six shorter (3.90 Å) and six longer (4.03 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba and ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.51–3.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to six Ba and four Al atoms. Both Al–Al bond lengths are 2.82 Å.

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Materials Data on Ba2Si3Ni by Materials Project

Ba2NiSi3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to two equivalent Ni and ten Si atoms to form a mixture of distorted face and corner-sharing BaSi10Ni2 cuboctahedra. Both Ba–Ni bond lengths are 3.57 Å. There are a spread of Ba–Si bond distances ranging from 3.55–3.70 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to one Ni and eight Si atoms. The Ba–Ni bond length is 3.29 Å. There are four shorter (3.34 Å) and four longer (3.46 Å) Ba–Si bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.41 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three equivalent Ba and six equivalent Si atoms. All Ni–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ba, two equivalent Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å.

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Materials Data on BaBiO3 by Materials Project

BaBiO3 crystallizes in the triclinic P1 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 seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.93 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.92 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.66 Å. In the second Bi site, Bi is bonded in an L-shaped geometry to three O atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ba and one Bi atom to form OBa3Bi tetrahedra that share corners with two equivalent OBa3Bi tetrahedra, corners with three equivalent OBa3BiO trigonal bipyramids, a cornercorner with one OBa2BiO trigonal pyramid, an edgeedge with one OBa3BiO trigonal bipyramid, and an edgeedge with one OBa2BiO trigonal pyramid. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Bi, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded to two Ba, one Bi, and one O atom to form OBa2BiO trigonal pyramids that share a cornercorner with one OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa3BiO trigonal bipyramid. In the fifth O site, O is bonded to three Ba, one Bi, and one O atom to form distorted OBa3BiO trigonal bipyramids that share corners with three equivalent OBa3Bi tetrahedra, corners with two equivalent OBa3BiO trigonal bipyramids, corners with two equivalent OBa2BiO trigonal pyramids, an edgeedge with one OBa3Bi tetrahedra, and an edgeedge with one OBa2BiO trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom.

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Materials Data on Ba2AlIn3 by Materials Project

Ba2In3Al crystallizes in the monoclinic Cm 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 nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.54–3.95 Å. There are one shorter (3.63 Å) and two longer (3.93 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Ba–In bond distances ranging from 3.51–3.93 Å. There are two shorter (3.54 Å) and one longer (3.72 Å) Ba–Al bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. There are two shorter (3.08 Å) and one longer (3.17 Å) In–In bond lengths. The In–Al bond length is 2.91 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ba, two In, and two equivalent Al atoms. The In–In bond length is 3.08 Å. Both In–Al bond lengths are 3.00 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, three In, and one Al atom. The In–Al bond length is 3.02 Å. Al is bonded in a 10-coordinate geometry to six Ba and four In atoms.

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Materials Data on Ba2WO6 by Materials Project

Ba2WO6 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 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.08 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Ba atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Ba and two equivalent W atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one W atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one W atom.

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Materials Data on Ba2AlGa3 by Materials Project

Ba2Ga3Al crystallizes in the monoclinic Cm 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 nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.33–3.74 Å. There are one shorter (3.44 Å) and two longer (3.73 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.32–3.74 Å. There are two shorter (3.34 Å) and one longer (3.49 Å) Ba–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. All Ga–Ga bond lengths are 2.86 Å. The Ga–Al bond length is 2.79 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, two Ga, and two equivalent Al atoms. The Ga–Ga bond length is 2.82 Å. Both Ga–Al bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. The Ga–Al bond length is 2.84 Å. Al is bonded in a 10-coordinate geometry to six Ba and four Ga atoms.

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Materials Data on Ba2In3Au by Materials Project

Ba2AuIn3 crystallizes in the monoclinic Cm 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 three equivalent Au and nine In atoms. There are two shorter (3.54 Å) and one longer (3.57 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.58–3.90 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to three equivalent Au and nine In atoms. There are two shorter (3.77 Å) and one longer (3.86 Å) Ba–Au bond lengths. There are a spread of Ba–In bond distances ranging from 3.47–3.83 Å. Au is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are a spread of Au–In bond distances ranging from 2.94–3.21 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to six Ba, one Au, and three In atoms. There are two shorter (3.03 Å) and one longer (3.14 Å) In–In bond lengths. In the second In site, In is bonded in a distorted bent 120 degrees geometry to six Ba, two equivalent Au, and two In atoms. The In–In bond length is 3.16 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Ba, one Au, and three In atoms.

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Materials Data on BaClO3 by Materials Project

BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on Ba2ZnO6 by Materials Project

Ba2ZnO6 crystallizes in the monoclinic P2_1 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 O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom.

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Materials Data on KBa3 by Materials Project

KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Ba atoms to form KBa12 cuboctahedra that share corners with six equivalent KBa12 cuboctahedra, corners with twelve BaK4Ba8 cuboctahedra, edges with eighteen BaK4Ba8 cuboctahedra, faces with eight equivalent KBa12 cuboctahedra, and faces with twelve BaK4Ba8 cuboctahedra. There are six shorter (4.54 Å) and six longer (4.59 Å) K–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å. In the second Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å.

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Materials Data on Ba3(AlPt)4 by Materials Project

Ba3(PtAl)4 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 4-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.41–3.59 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.34–3.72 Å. All Ba–Al bond lengths are 3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to five Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.61 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to four Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra.

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Materials Data on Ba3TiFe2O9 by Materials Project

Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O 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 TiO6 octahedra, and faces with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.04 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, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.91 Å. Ti is bonded to six O atoms to form distorted TiO6 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 octahedral tilt angles are 7°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. 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 three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 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 (1.91 Å) and three longer (1.95 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 TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.05 Å) and three longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Ti, and one Fe atom.

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Materials Data on Ba9Pr6Br34 by Materials Project

Ba9Pr6Br34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Br atoms. All Ba–Br bond lengths are 3.31 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Br atoms. There are a spread of Ba–Br bond distances ranging from 3.31–3.80 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. All Pr–Br bond lengths are 3.08 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of Pr–Br bond distances ranging from 3.00–3.15 Å. There are six inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br site, Br is bonded to three Ba and one Pr atom to form BrBa3Pr tetrahedra that share corners with twelve BrBa4 tetrahedra and edges with five BrBa3Pr tetrahedra. In the third Br site, Br is bonded to three equivalent Ba and one Pr atom to form a mixture of edge and corner-sharing BrBa3Pr tetrahedra. In the fourth Br site, Br is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Pr atoms. In the fifth Br site, Br is bonded in a 4-coordinate geometry to two equivalent Ba and two Pr atoms. In the sixth Br site, Br is bonded to two equivalent Ba and two equivalent Pr atoms to form BrBa2Pr2 tetrahedra that share corners with ten BrBa3Pr tetrahedra and edges with four BrBa4 tetrahedra.

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Materials Data on Ba10IBr4N5 by Materials Project

Ba10N5IBr4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.81–2.86 Å. The Ba–I bond length is 3.56 Å. Both Ba–Br bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.81 Å) and two longer (2.86 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.52 Å) and one longer (3.53 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Ba–N bond lengths. All Ba–Br bond lengths are 3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.84–2.86 Å. There are two shorter (3.51 Å) and one longer (3.52 Å) Ba–Br bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.82 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.53 Å) and one longer (3.54 Å) Ba–Br bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 12-coordinate geometry to six Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

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Materials Data on BaPdO5 by Materials Project

BaPdO5 crystallizes in the monoclinic P2 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 O atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.88 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.40 Å. Pd is bonded to six O atoms to form corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Pd–O bond distances ranging from 2.06–2.09 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.40 Å. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Pd, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ba, one Pd, and one O atom. In the fifth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent Pd atoms to form distorted corner-sharing OBa2Pd2 tetrahedra.

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Materials Data on Ba3Si4 by Materials Project

Ba3Si4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are four shorter (3.34 Å) and four longer (3.55 Å) Ba–Si bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.66 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.58–3.76 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two equivalent Si atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba and three Si atoms. The Si–Si bond length is 2.43 Å.

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Materials Data on Ba3NaIr2O9 by Materials Project

Ba3NaIr2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are two shorter (2.25 Å) and four longer (2.28 Å) Na–O bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with three equivalent NaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Ba–O bond distances ranging from 2.82–3.31 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.33 Å. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent NaO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Ir–O bond distances ranging from 1.91–2.07 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom. In the second O site, O is bonded in a 2-coordinate geometry to four Ba and two equivalent Ir atoms. In the third O site, O is bonded to four Ba and two equivalent Ir atoms to form distorted corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, four Ba, and one Ir atom.

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Materials Data on Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.59 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.72 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.62–3.79 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. The Ge–Ge bond length is 2.64 Å.

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