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DOE OSTI2020

Materials Data on Ba(TmTe2)2 by Materials Project

Ba(TmTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.74 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.12 Å. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.10 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.

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Materials Data on Ba(SiRh)2 by Materials Project

Ba(RhSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.34–2.43 Å. In the second Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms.

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Materials Data on Ba(NiO2)4 by Materials Project

Ba(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

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Materials Data on Ba(FeO2)2 by Materials Project

BaFe2O4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.91 Å) Fe–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OBa2Fe2 trigonal pyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Fe3+ atoms.

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Materials Data on Ba(InTe2)2 by Materials Project

Ba(InTe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are four shorter (3.64 Å) and four longer (3.69 Å) Ba–Te bond lengths. In3+ is bonded to four Te2- atoms to form edge-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.83–2.87 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2In2 trigonal pyramids.

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Materials Data on Ba(Co5As3)2 by Materials Project

Ba(Co5As3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.24–3.66 Å. There are seven inequivalent Co+1.60+ sites. In the first Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.40–2.44 Å. In the second Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.28–2.42 Å. In the third Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.32–2.43 Å. In the fourth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.35 Å. In the fifth Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.30–2.39 Å. In the sixth Co+1.60+ site, Co+1.60+ is bonded in a 3-coordinate geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Co–As bond lengths. In the seventh Co+1.60+ site, Co+1.60+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.31–2.46 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Ba2+ and six Co+1.60+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Co+1.60+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to one Ba2+ and seven Co+1.60+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to one Ba2+ and six Co+1.60+ atoms.

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Materials Data on Ba(Ag3O2)2 by Materials Project

Ba(Ag3O2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (3.00 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Ag1+ atoms to form a mixture of corner and edge-sharing OBa2Ag3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four Ag1+ atoms.

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Materials Data on Ba(SiNi)2 by Materials Project

Ba(NiSi)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.34 Å) and two longer (3.47 Å) Ba–Si bond lengths. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.30 Å) Ni–Si bond lengths. Si4- is bonded in a 5-coordinate geometry to two equivalent Ba2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

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Materials Data on Ba(PO3)2 by Materials Project

Ba(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

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Materials Data on Ba(NO2)2 by Materials Project

Ba(NO2)2 crystallizes in the orthorhombic P2_12_12_1 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 2.81–3.12 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.

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Materials Data on Ba(AlTe2)2 by Materials Project

Ba(AlTe2)2 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ba–Te bond lengths are 3.66 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. In the second Al3+ site, Al3+ is bonded to four equivalent Te2- atoms to form edge-sharing AlTe4 tetrahedra. All Al–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Ba2+ and two Al3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Al2 trigonal pyramids.

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Materials Data on Ba(BrO3)2 by Materials Project

Ba(BrO3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Br5+ atom. The O–Br bond length is 1.67 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.69 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Br5+ atom. The O–Br bond length is 1.70 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on Ba(P2Pd)2 by Materials Project

Ba(PdP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P+1.50- atoms. All Ba–P bond lengths are 3.38 Å. Pd2+ is bonded to four equivalent P+1.50- atoms to form edge-sharing PdP4 tetrahedra. All Pd–P bond lengths are 2.41 Å. P+1.50- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pd2+, and two equivalent P+1.50- atoms. Both P–P bond lengths are 2.20 Å.

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Materials Data on Ba(NiP2)2 by Materials Project

Ba(NiP2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to sixteen equivalent P1- atoms. There are eight shorter (3.30 Å) and eight longer (3.70 Å) Ba–P bond lengths. Ni1+ is bonded to four equivalent P1- atoms to form edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.23 Å. 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(GaSb)2 by Materials Project

BaGa2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.57–3.69 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.85 Å) Ga–Sb bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ga–Sb bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.74 Å) and two longer (2.77 Å) Ga–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form distorted edge-sharing SbBa3Ga3 octahedra. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Ba2+ and three equivalent Ga2+ atoms.

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Materials Data on Ba(BS2)2 by Materials Project

Ba(BS2)2 crystallizes in the monoclinic Cc 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 3.23–3.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form corner-sharing BS4 tetrahedra. There are a spread of B–S bond distances ranging from 1.91–1.95 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms.

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Materials Data on Ba(IO3)2 by Materials Project

Ba(IO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

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Materials Data on Ba(TeP2)2 by Materials Project

Ba(P2Te)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to four P1- atoms to form distorted BaP4 tetrahedra that share corners with two equivalent PBaTeP2 tetrahedra and corners with six equivalent PBaP3 trigonal pyramids. There are a spread of Ba–P bond distances ranging from 3.33–3.62 Å. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a rectangular see-saw-like geometry to one Ba2+, two equivalent P1-, and one Te1+ atom. Both P–P bond lengths are 2.22 Å. The P–Te bond length is 2.57 Å. In the second P1- site, P1- is bonded to one Ba2+ and three P1- atoms to form PBaP3 trigonal pyramids that share corners with two equivalent PBaTeP2 tetrahedra, corners with three equivalent BaP4 tetrahedra, a cornercorner with one PBaP3 trigonal pyramid, and an edgeedge with one PBaP3 trigonal pyramid. There are one shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the third P1- site, P1- is bonded to one Ba2+, two equivalent P1-, and one Te1+ atom to form PBaTeP2 tetrahedra that share corners with two equivalent BaP4 tetrahedra and corners with four equivalent PBaP3 trigonal pyramids. The P–Te bond length is 2.49 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one P1- atom.

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