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DOE OSTI2020

Materials Data on Ba(PrSe2)2 by Materials Project

Ba(PrSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent PrSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent PrSe8 hexagonal bipyramids. There are four shorter (3.21 Å) and four longer (3.36 Å) Ba–Se bond lengths. Pr3+ is bonded to eight equivalent Se2- atoms to form distorted PrSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent PrSe8 hexagonal bipyramids, edges with four equivalent PrSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pr3+ atoms.

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Materials Data on Ba(LaS2)2 by Materials Project

Ba(LaS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (3.11 Å) and four longer (3.26 Å) Ba–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.

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Materials Data on Ba(InTe2)2 by Materials Project

Ba(InTe2)2 crystallizes in the tetragonal I422 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 3.68 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms.

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DOE OSTI2020

Materials Data on Ba(NdS2)2 by Materials Project

Ba(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.24 Å) Ba–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.24 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Nd3+ atoms.

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Materials Data on Ba(NdSe2)2 by Materials Project

Ba(NdSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent NdSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent NdSe8 hexagonal bipyramids. There are four shorter (3.21 Å) and four longer (3.36 Å) Ba–Se bond lengths. Nd3+ is bonded to eight equivalent Se2- atoms to form distorted NdSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent NdSe8 hexagonal bipyramids, edges with four equivalent NdSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent NdSe8 hexagonal bipyramids. There are a spread of Nd–Se bond distances ranging from 2.99–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Nd3+ atoms.

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DOE OSTI2020

Materials Data on Ba(PrS2)2 by Materials Project

Ba(PrS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.24 Å) Ba–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.23 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Pr3+ atoms.

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Materials Data on Ba(LaSe2)2 by Materials Project

Ba(LaSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share corners with eight equivalent LaSe8 hexagonal bipyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and faces with eight equivalent LaSe8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.37 Å) Ba–Se bond lengths. La3+ is bonded to eight equivalent Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with four equivalent BaSe8 hexagonal bipyramids, corners with four equivalent LaSe8 hexagonal bipyramids, edges with four equivalent LaSe8 hexagonal bipyramids, faces with four equivalent BaSe8 hexagonal bipyramids, and faces with four equivalent LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.35 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent La3+ atoms.

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Materials Data on Ba(GaTe2)2 by Materials Project

Ba(GaTe2)2 crystallizes in the tetragonal I422 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 3.64 Å. Ga3+ is bonded to four equivalent Te2- atoms to form edge-sharing GaTe4 tetrahedra. All Ga–Te bond lengths are 2.67 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.

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Materials Data on Ba(AlTe2)2 by Materials Project

Ba(AlTe2)2 crystallizes in the tetragonal I422 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 3.65 Å. 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 in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Al3+ atoms.

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Materials Data on Ba(CeS2)2 by Materials Project

Ba(CeS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded to eight equivalent S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent BaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (3.09 Å) and four longer (3.23 Å) Ba–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent BaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent BaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.22 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Ce3+ atoms.

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Materials Data on Ba(NO3)2 by Materials Project

Ba(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form corner-sharing BaO12 cuboctahedra. There are six shorter (2.93 Å) and six longer (3.00 Å) Ba–O bond lengths. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.

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Materials Data on Ba(PRu)2 by Materials Project

Ba(RuP)2 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 3.46 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.33 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Ru2+ atoms.

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Materials Data on Ba(BO2)2 by Materials Project

BaB2O4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

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Materials Data on Ba(PO3)2 by Materials Project

Ba(PO3)2 crystallizes in the monoclinic P2_1/c 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 2.74–3.27 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 1.50–1.66 Å. In the second 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 1.50–1.63 Å. 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 bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom.

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Materials Data on Ba(RuO2)6 by Materials Project

BaRu6O12 crystallizes in the tetragonal P4/n 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 O2- atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.11 Å) Ba–O bond lengths. There are three inequivalent Ru+3.67+ sites. In the first Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. In the second Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.95–2.10 Å. In the third Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.97–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Ru+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.

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Materials Data on Ba(Si3N4)2 by Materials Project

Ba(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.26 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. All Si–N bond lengths are 1.76 Å. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Ba2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Si+2.67+ atoms.

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Materials Data on Ba(CuP2)2 by Materials Project

Ba(CuP2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent P1- atoms. There are four shorter (3.24 Å) and four longer (3.36 Å) Ba–P bond lengths. Cu1+ is bonded to four equivalent P1- atoms to form edge-sharing CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–P bond lengths. P1- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and two equivalent P1- atoms. There are one shorter (2.19 Å) and one longer (2.34 Å) P–P bond lengths.

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Materials Data on Ba(CrAs)2 by Materials Project

Ba(CrAs)2 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 3.50 Å. Cr2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CrAs4 tetrahedra. All Cr–As bond lengths are 2.45 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cr2+ atoms.

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