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DOE OSTI2020

Materials Data on Ca(LaI4)2 by Materials Project

Ca(LaI4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with four equivalent LaI6 octahedra and edges with two equivalent LaI6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Ca–I bond distances ranging from 3.14–3.28 Å. La3+ is bonded to six I1- atoms to form distorted LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one LaI6 octahedra, and an edgeedge with one CaI6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of La–I bond distances ranging from 3.12–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to one Ca2+ and one La3+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent La3+ atoms.

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Materials Data on Ca(SeO3)2 by Materials Project

Ca(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Se5+ atoms.

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Materials Data on Ca(MgAs)2 by Materials Project

Ca(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are three shorter (2.66 Å) and one longer (2.75 Å) Mg–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Mg4 pentagonal bipyramids.

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Materials Data on Ca(MgSb)2 by Materials Project

Ca(MgSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Ca–Sb bond lengths are 3.28 Å. Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.87 Å) and one longer (2.94 Å) Mg–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Mg4 pentagonal bipyramids.

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Materials Data on Ca(ZnP)2 by Materials Project

Ca(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form CaP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ca–P bond lengths are 2.95 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.44 Å) and one longer (2.54 Å) Zn–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing PCa3Zn4 pentagonal bipyramids.

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Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form distorted CaH12 cuboctahedra that share corners with two equivalent CaH12 cuboctahedra, edges with three equivalent CaH12 cuboctahedra, and edges with six BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.33–2.62 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. All B–H bond lengths are 1.23 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.

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Materials Data on Ca(BH4)2 by Materials Project

Ca(BH4)2 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom.

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Materials Data on Ca(FeS2)4 by Materials Project

Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S+1.50- atoms. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.30 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

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DOE OSTI2020

Materials Data on Ca(CoS2)2 by Materials Project

Ca(CoS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. All Ca–S bond lengths are 2.61 Å. Co3+ is bonded to six equivalent S2- atoms to form distorted CoS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CoS6 octahedra. There are four shorter (2.31 Å) and two longer (2.32 Å) Co–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing SCaCo3 tetrahedra.

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DOE OSTI2020

Materials Data on Ca(CrS2)2 by Materials Project

Ca(CrS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. All Ca–S bond lengths are 2.65 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. There are four shorter (2.45 Å) and two longer (2.46 Å) Cr–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

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DOE OSTI2020

Materials Data on Ca(FeS2)2 by Materials Project

Ca(FeS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. All Ca–S bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent S2- atoms to form distorted FeS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent FeS6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Fe–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SCaFe3 tetrahedra.

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Materials Data on Ca(TiS2)2 by Materials Project

Ca(TiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. All Ca–S bond lengths are 2.63 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent TiS6 octahedra. There are four shorter (2.52 Å) and two longer (2.54 Å) Ti–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing SCaTi3 tetrahedra.

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DOE OSTI2020

Materials Data on Ca(VS2)2 by Materials Project

Ca(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. All Ca–S bond lengths are 2.64 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent VS6 octahedra. There are four shorter (2.47 Å) and two longer (2.50 Å) V–S bond lengths. S2- is bonded to one Ca2+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SCaV3 tetrahedra.

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DOE OSTI2020

Materials Data on Ca(NiS2)4 by Materials Project

Ca(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ni–S bond lengths are 2.26 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six NiS6 octahedra. There are two shorter (2.32 Å) and four longer (2.33 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.

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DOE OSTI2020

Materials Data on Ca(CrS2)2 by Materials Project

Ca(CrS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.64 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.45 Å. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.

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Materials Data on Ca(TiS2)4 by Materials Project

Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–S bond lengths are 2.42 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.47 Å) and four longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

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DOE OSTI2020

Materials Data on Ca(MnS2)4 by Materials Project

Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–S bond lengths are 2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.

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Materials Data on Ca(TiS2)4 by Materials Project

Ca(TiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–S bond lengths are 2.80 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Ti–S bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ti–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

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