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DOE OSTI2020

Materials Data on Ba(PdS2)2 by Materials Project

BaPd2S4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.49 Å. There are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd3+ site, Pd3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Pd–S bond distances ranging from 2.35–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and one S2- atom to form a mixture of distorted edge and corner-sharing SBa4S trigonal bipyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, three Pd3+, and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pd3+ atoms.

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Materials Data on Ba(YS2)2 by Materials Project

BaY2S4 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 3.21–3.40 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Y–S bond distances ranging from 2.71–2.78 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 Y3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 square pyramids. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms.

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Materials Data on Ba(CuTe)2 by Materials Project

BaCu2Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.66–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.80 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.

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Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.26 Å) Ba–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.65 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Mo+2.33+ atoms.

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Materials Data on Ba(AsRu)2 by Materials Project

BaRu2As2 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 3.51 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ru2+ atoms.

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Materials Data on Ba(CuS)2 by Materials Project

BaCu2S2 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 S2- atoms. All Ba–S bond lengths are 3.28 Å. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms.

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Materials Data on Ba(CuSe)2 by Materials Project

BaCu2Se2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.23–3.43 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.50–2.58 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.

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Materials Data on Ba(FeP)2 by Materials Project

BaFe2P2 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 3.36 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.21 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms.

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Materials Data on Ba(AlSi)2 by Materials Project

BaAl2Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.29–3.62 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are three shorter (2.56 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al3+ site, Al3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing AlSi4 tetrahedra. There are a spread of Al–Si bond distances ranging from 2.52–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Al3+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Al3+ atoms.

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Materials Data on Ba(AuF6)2 by Materials Project

BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.

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Materials Data on Ba(AlSi)2 by Materials Project

BaAl2Si2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are two shorter (3.32 Å) and four longer (3.39 Å) Ba–Si bond lengths. Al3+ is bonded in a T-shaped geometry to three equivalent Si4- atoms. There are two shorter (2.54 Å) and one longer (2.58 Å) Al–Si bond lengths. Si4- is bonded in a 7-coordinate geometry to three equivalent Ba2+, three equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

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Materials Data on Ba(MnSb)2 by Materials Project

BaMn2Sb2 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 Sb3- atoms. All Ba–Sb bond lengths are 3.66 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.70 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms.

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Materials Data on Ba(NiAs)2 by Materials Project

BaNi2As2 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 3.45 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.

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Materials Data on Ba(FeAs)2 by Materials Project

BaFe2As2 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. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms.

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Materials Data on Ba(ZnAs)2 by Materials Project

BaZn2As2 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 3.48 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.60 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.

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Materials Data on Ba(BSe3)2 by Materials Project

Ba(BSe3)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four barium molecules and four BSe3 clusters. In each BSe3 cluster, B3- is bonded to four Se+0.67+ atoms to form edge-sharing BSe4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.09 Å) B–Se bond lengths. There are two inequivalent Se+0.67+ sites. In the first Se+0.67+ site, Se+0.67+ is bonded in a distorted L-shaped geometry to two equivalent B3- atoms. In the second Se+0.67+ site, Se+0.67+ is bonded in a single-bond geometry to one B3- atom.

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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 8-coordinate geometry to eight As3- atoms. There are four shorter (3.43 Å) and four longer (3.50 Å) Ba–As bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.67 Å. In the second Pd2+ site, Pd2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are four shorter (2.57 Å) and one longer (2.65 Å) Pd–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Pd2+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to four equivalent Ba2+, five Pd2+, and one As3- atom. The As–As bond length is 2.81 Å.

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Materials Data on Ba(Mo3S4)2 by Materials Project

BaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.01–3.30 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.65 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.37–2.65 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.68 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four Mo+2.33+ atoms.

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