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DOE OSTI2020

Materials Data on Ba(BO2)2 by Materials Project

BaB2O4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom.

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DOE OSTI2020

Materials Data on Ba(CuS)2 by Materials Project

BaCu2S2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.39–2.47 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.35–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.

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DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.88 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.14 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Ba–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.

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DOE OSTI2020

Materials Data on Ba(SbPd)2 by Materials Project

BaPd2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.71 Å. Pd2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one Sb3- atom. The Sb–Sb bond length is 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CuO)2 by Materials Project

BaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.66 Å) and four longer (2.90 Å) Ba–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Ba2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OBa3Cu2 trigonal bipyramids.

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DOE OSTI2020

Materials Data on Ba(ZnP)2 by Materials Project

BaZn2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/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 3.41 Å. Zn2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing ZnP4 tetrahedra. All Zn–P bond lengths are 2.49 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.

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Materials Data on Ba(ZnAs)2 by Materials Project

BaZn2As2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.32–3.63 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.56–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.53–2.65 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaSe2)2 by Materials Project

BaGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.45 Å) Ba–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Ga2 trigonal pyramids.

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DOE OSTI2020

Materials Data on Ba(AsPd)2 by Materials Project

BaPd2As2 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 As3- atoms. All Ba–As bond lengths are 3.49 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and two equivalent As3- atoms. There are one shorter (2.70 Å) and one longer (3.10 Å) As–As bond lengths.

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DOE OSTI2020

Materials Data on Ba(SbO3)2 by Materials Project

BaSb2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ba–O bond lengths are 2.75 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CuAs)2 by Materials Project

BaCu2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.42 Å. Cu2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing CuAs4 tetrahedra. All Cu–As bond lengths are 2.49 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AuO2)2 by Materials Project

BaAu2O4 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 (2.80 Å) and four longer (2.81 Å) Ba–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Au2 tetrahedra.

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Materials Data on Ba(NiP)2 by Materials Project

BaNi2P2 crystallizes in the tetragonal I4/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 3.37 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.25 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Sb3Ru)4 by Materials Project

BaRu4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Sb1- atoms to form BaSb12 cuboctahedra that share faces with eight equivalent RuSb6 octahedra. All Ba–Sb bond lengths are 3.58 Å. Ru+2.50+ is bonded to six equivalent Sb1- atoms to form RuSb6 octahedra that share corners with six equivalent RuSb6 octahedra and faces with two equivalent BaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. All Ru–Sb bond lengths are 2.66 Å. Sb1- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Ru+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.95 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ZnSb)2 by Materials Project

BaZn2Sb2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaZn2Sb2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.42 Å. Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.98 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Sb3Os)4 by Materials Project

Ba(OsSb3)4 is Upper Bainite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two barium molecules and one OsSb3 framework. In the OsSb3 framework, Os2- is bonded to six equivalent Sb+0.50+ atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.67 Å. Sb+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Os2- atoms.

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