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DOE OSTI2020

Materials Data on Ba(NiP2)2 by Materials Project

Ba(NiP2)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen P1- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.72 Å. Ni1+ is bonded to four P1- atoms to form edge-sharing NiP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.25 Å) Ni–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms. In the second P1- site, P1- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni1+ atoms.

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Materials Data on Ba(Cu5P2)2 by Materials Project

Ba(Cu5P2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.18–3.33 Å. There are ten inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.32 Å) and two longer (2.41 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two P3- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted water-like geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.91 Å) Cu–P bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.33 Å. In the sixth Cu1+ site, Cu1+ is bonded in a distorted bent 150 degrees geometry to two P3- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Cu–P bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.43 Å) Cu–P bond lengths. In the eighth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are one shorter (2.28 Å) and two longer (2.50 Å) Cu–P bond lengths. In the ninth Cu1+ site, Cu1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.54 Å. In the tenth Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three P3- atoms. There are two shorter (2.33 Å) and one longer (2.40 Å) Cu–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and eight Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu1+ atoms. In the fourth P3- site, P3- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu1+ atoms.

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Materials Data on Ba(IrO3)2 by Materials Project

Ba(IrO3)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.04 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.93–2.02 Å. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ir–O bond distances ranging from 1.94–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ir5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ir5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ir5+ atoms.

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Materials Data on Ba(LaI4)2 by Materials Project

Ba(LaI4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve I1- atoms to form distorted face-sharing BaI12 cuboctahedra. There are a spread of Ba–I bond distances ranging from 3.59–4.19 Å. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.31–3.37 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent La3+ atoms.

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Materials Data on Ba(PdO2)2 by Materials Project

Ba(PdO2)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.74 Å) and four longer (2.80 Å) Ba–O bond lengths. Pd3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Pd–O bond length. O2- is bonded to two equivalent Ba2+ and two equivalent Pd3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Pd2 tetrahedra.

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Materials Data on Ba(WO3)6 by Materials Project

Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.

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Materials Data on Ba(PPd)2 by Materials Project

Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.47 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pd–P bond lengths are 2.47 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.40 Å.

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Materials Data on Ba(MgP)2 by Materials Project

Ba(MgP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent MgP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent MgP4 tetrahedra. All Ba–P bond lengths are 3.30 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are one shorter (2.64 Å) and three longer (2.65 Å) Mg–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.

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Materials Data on Ba(CdP)2 by Materials Project

Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ba–P bond lengths are 3.28 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.69 Å) and one longer (2.78 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.

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Materials Data on Ba(MgAs)2 by Materials Project

Ba(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ba–As bond lengths are 3.37 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. All Mg–As bond lengths are 2.73 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.

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Materials Data on Ba(CdAs)2 by Materials Project

Ba(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ba–As bond lengths are 3.35 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.78 Å) and one longer (2.85 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsBa3Cd4 pentagonal bipyramids.

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Materials Data on Ba(GaS2)2 by Materials Project

BaGa2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent GaS4 tetrahedra and edges with six equivalent GaS4 tetrahedra. There are six shorter (3.59 Å) and six longer (3.63 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.21 Å) and three longer (3.29 Å) Ba–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent GaS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ga3+ atoms.

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Materials Data on Ba(AgS)2 by Materials Project

Ba(AgS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form BaS6 octahedra that share corners with twelve equivalent AgS4 tetrahedra, edges with six equivalent BaS6 octahedra, and edges with six equivalent AgS4 tetrahedra. All Ba–S bond lengths are 3.16 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with six equivalent BaS6 octahedra, corners with six equivalent AgS4 tetrahedra, edges with three equivalent BaS6 octahedra, and edges with three equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are one shorter (2.69 Å) and three longer (2.70 Å) Ag–S bond lengths. S2- is bonded to three equivalent Ba2+ and four equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SBa3Ag4 pentagonal bipyramids.

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Materials Data on Ba(NdS2)2 by Materials Project

Ba(NdS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.42 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.39 Å. In the second Nd3+ site, Nd3+ is bonded to six S2- atoms to form edge-sharing NdS6 octahedra. There are a spread of Nd–S bond distances ranging from 2.77–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form distorted SBa2Nd4 octahedra that share corners with four equivalent SBa2Nd3 square pyramids, edges with four equivalent SBa2Nd4 octahedra, and a faceface with one SBa2Nd3 square pyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form distorted SBa2Nd3 square pyramids that share corners with four equivalent SBa2Nd4 octahedra, edges with four equivalent SBa2Nd3 square pyramids, and a faceface with one SBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 56–62°.

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Materials Data on Ba(MgSb)2 by Materials Project

Ba(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Sb3- atoms to form BaSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent BaSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Ba–Sb bond lengths are 3.55 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent BaSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.92 Å) and one longer (2.93 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Ba2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbBa3Mg4 pentagonal bipyramids.

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Materials Data on Ba(LuS2)2 by Materials Project

Ba(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.35 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.66–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Lu–S bond distances ranging from 2.69–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Lu3 trigonal bipyramids.

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Materials Data on Ba(AlSe2)2 by Materials Project

BaAl2Se4 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) Ba–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.40–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded to two Ba2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Al2 trigonal pyramids.

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Materials Data on Ba(Cr5S8)2 by Materials Project

Ba(Cr5S8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.34–3.60 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.34–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.53 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.38 Å) and two longer (2.41 Å) Cr–S bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–S bond distances ranging from 2.38–2.41 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the third S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cr3+ atoms to form distorted edge-sharing SCr5 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Cr3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr3+ atoms.

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