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DOE OSTI2020

Materials Data on Ba(GdTe2)2 by Materials Project

Ba(GdTe2)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 3.58–3.77 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.17 Å. In the second Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.16 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 trigonal bipyramids.

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Materials Data on Ba(B2Pt3)2 by Materials Project

Ba(Pt3B2)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Pt+1.33- atoms to form edge-sharing BaPt12 cuboctahedra. All Ba–Pt bond lengths are 3.41 Å. Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.20–2.37 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six equivalent Pt+1.33- atoms.

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Materials Data on Ba(ErS2)2 by Materials Project

Ba(ErS2)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 3.20–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Er3 trigonal bipyramids.

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Materials Data on Ba(DySe2)2 by Materials Project

Ba(DySe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.54 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.91 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing DySe6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Dy–Se bond distances ranging from 2.84–2.93 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Dy3 trigonal bipyramids.

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Materials Data on Ba(LuTe2)2 by Materials Project

Ba(LuTe2)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 3.55–3.73 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.02–3.11 Å. In the second Lu3+ site, Lu3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing LuTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Lu–Te bond distances ranging from 3.00–3.09 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Lu3 trigonal bipyramids.

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Materials Data on Ba(As3Ru)4 by Materials Project

Ba(RuAs3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent As+1.67- atoms to form BaAs12 cuboctahedra that share faces with eight equivalent RuAs6 octahedra. All Ba–As bond lengths are 3.33 Å. Ru+4.50+ is bonded to six equivalent As+1.67- atoms to form RuAs6 octahedra that share corners with six equivalent RuAs6 octahedra and faces with two equivalent BaAs12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Ru–As bond lengths are 2.49 Å. As+1.67- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Ru+4.50+, and two equivalent As+1.67- atoms. There are one shorter (2.54 Å) and one longer (2.64 Å) As–As bond lengths.

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Materials Data on Ba(GaO2)2 by Materials Project

BaGa2O4 crystallizes in the hexagonal P6_3 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 a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.89 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.90 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms.

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Materials Data on Ba(InSb2)2 by Materials Project

Ba(InSb2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ba–Sb bond distances ranging from 3.61–3.85 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.83–2.90 Å. In the second In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.96 Å) In–Sb bond lengths. There are four inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Ba2+ and three In2+ atoms to form distorted edge-sharing SbBa3In3 octahedra. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In2+, and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In2+, and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.41 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a distorted see-saw-like geometry to one Ba2+, three In2+, and two equivalent Sb+1.50- atoms.

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Materials Data on Ba(InPt)2 by Materials Project

Ba(PtIn)2 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 Pt2- atoms. All Ba–Pt bond lengths are 3.55 Å. Pt2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, one Pt2-, and four equivalent In1+ atoms. The Pt–Pt bond length is 2.74 Å. All Pt–In bond lengths are 2.80 Å. In1+ is bonded to four equivalent Pt2- atoms to form a mixture of corner and edge-sharing InPt4 tetrahedra.

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Materials Data on Ba(SeO3)2 by Materials Project

Ba(SeO3)2 crystallizes in the triclinic P-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 2.76–3.24 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.52 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Se5+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Se5+, and one O2- atom. The O–O bond length is 1.41 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se5+ atom.

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Materials Data on Ba(TmSe2)2 by Materials Project

Ba(TmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.49 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.82–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 trigonal bipyramids.

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Materials Data on Ba(V3S4)4 by Materials Project

Ba(V3S4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.38 Å. There are nine inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.57 Å. In the second V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of V–S bond distances ranging from 2.30–2.55 Å. In the third V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–S bond distances ranging from 2.34–2.59 Å. In the fourth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.30–2.53 Å. In the fifth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.31–2.53 Å. In the sixth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–S bond distances ranging from 2.33–2.59 Å. In the seventh V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.33–2.60 Å. In the eighth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–S bond distances ranging from 2.32–2.61 Å. In the ninth V+2.50+ site, V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of V–S bond distances ranging from 2.32–2.60 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four V+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Ba2+ and four V+2.50+ atoms. In the tenth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the eleventh S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids. In the twelfth S2- site, S2- is bonded to six V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

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Materials Data on Ba(V5S8)2 by Materials Project

Ba(V5S8)2 is Orthorhombic Perovskite-like structured and 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 3.16–3.31 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of V–S bond distances ranging from 2.28–2.50 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.38 Å) and two longer (2.42 Å) V–S bond lengths. In the fourth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.38 Å) and two longer (2.42 Å) V–S bond lengths. In the fifth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.26–2.60 Å. In the sixth V3+ site, V3+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.27–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and three V3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ba2+ and four V3+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four V3+ atoms.

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Materials Data on Ba(GaAs)2 by Materials Project

Ba(GaAs)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six As3- atoms to form distorted edge-sharing BaAs6 pentagonal pyramids. There are a spread of Ba–As bond distances ranging from 3.31–3.47 Å. There are two inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.60 Å. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.54–2.59 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 24–101°. In the second As3- site, As3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form a mixture of distorted edge and corner-sharing AsBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 26–101°.

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Materials Data on Ba(LuSe2)2 by Materials Project

Ba(LuSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.49 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.79–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Lu–Se bond distances ranging from 2.81–2.89 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Lu3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Lu3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Lu3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Lu3+ atoms.

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Materials Data on Ba(InP)2 by Materials Project

BaIn2P2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.22–3.33 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form edge-sharing BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.20–3.49 Å. There are four inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.67 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.65 Å) and one longer (2.68 Å) In–P bond lengths. In the third In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) In–P bond lengths. In the fourth In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.67 Å) and two longer (2.68 Å) In–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to three Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. In the second P3- site, P3- is bonded to three Ba2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 20–73°. In the third P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 7–73°. In the fourth P3- site, P3- is bonded to three equivalent Ba2+ and three In2+ atoms to form a mixture of edge and corner-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 12–66°.

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DOE OSTI2020

Materials Data on Ba(HoS2)2 by Materials Project

Ba(HoS2)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 3.21–3.39 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are one shorter (2.69 Å) and five longer (2.76 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 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 Ho3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Ho3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SBa2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SmSe2)2 by Materials Project

Ba(SmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.58 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.90–2.96 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.89–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗