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DOE OSTI2020

Materials Data on Ca(FeSb3)4 by Materials Project

CaFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Sb1- atoms to form CaSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ca–Sb bond lengths are 3.41 Å. Fe+2.50+ is bonded to six equivalent Sb1- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb1- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe+2.50+, and two equivalent Sb1- atoms. There are one shorter (2.96 Å) and one longer (3.03 Å) Sb–Sb bond lengths.

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Materials Data on Ca(BC)2 by Materials Project

CaB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Ca–C bond lengths are 2.78 Å. B3+ is bonded in a water-like geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.60 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Ca2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.39 Å.

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Materials Data on Ca(RhO2)2 by Materials Project

CaRh2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.06–2.12 Å. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Rh3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Rh3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Rh3+ atoms.

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Materials Data on Ca(YS2)2 by Materials Project

CaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight YS6 octahedra, edges with five YS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.72–2.82 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four YS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing SCa3Y2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form SCa2Y3 square pyramids that share corners with two equivalent SCa3Y2 square pyramids, corners with two equivalent SCa2Y3 trigonal bipyramids, edges with five SCa2Y3 square pyramids, and edges with three equivalent SCa2Y3 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Y3 trigonal bipyramids.

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Materials Data on Ca(Cu2P)2 by Materials Project

CaCu4P2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent P3- atoms to form a mixture of edge and corner-sharing CaP6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.95 Å) Ca–P bond lengths. Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.37 Å) and two longer (2.41 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to three equivalent Ca2+ and six equivalent Cu1+ atoms.

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Materials Data on Ca(CoP)2 by Materials Project

CaCo2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.00 Å. Co2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.24 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co2+, and one P3- atom. The P–P bond length is 2.51 Å.

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Materials Data on Ca(CeS2)2 by Materials Project

CaCe2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent CeS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent CeS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.09 Å) Ca–S bond lengths. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. S2- is bonded to two equivalent Ca2+ and four equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

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Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two equivalent B3+ atoms.

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Materials Data on Ca(PrS2)2 by Materials Project

CaPr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.11 Å) Ca–S bond lengths. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.12 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.

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Materials Data on Ca(LaS2)2 by Materials Project

CaLa2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.13 Å) Ca–S bond lengths. La3+ is bonded to eight equivalent S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.91–3.15 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent La3+ atoms.

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Materials Data on Ca(NdS2)2 by Materials Project

CaNd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.87 Å) and four longer (3.10 Å) Ca–S bond lengths. Nd3+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent NdS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent NdS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.87–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Nd3+ atoms.

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Materials Data on Ca(SmS2)2 by Materials Project

CaSm2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent S2- atoms to form distorted CaS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CaS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.08 Å) Ca–S bond lengths. Sm3+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent CaS8 hexagonal bipyramids, corners with four equivalent SmS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent CaS8 hexagonal bipyramids, and faces with four equivalent SmS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.83–3.06 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Sm3+ atoms.

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Materials Data on Ca(GdS2)2 by Materials Project

CaGd2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.06 Å) Ca–S bond lengths. Gd3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.79–3.03 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Gd3+ atoms.

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Materials Data on Ca(NiP)2 by Materials Project

CaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.00 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.32 Å.

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DOE OSTI2020

Materials Data on Ca(MnSb)2 by Materials Project

CaMn2Sb2 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 MnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–53°. There are three shorter (2.75 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Mn4 pentagonal bipyramids.

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DOE OSTI2020

Materials Data on Ca(AsO3)2 by Materials Project

CaAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.40 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent As5+ atoms.

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Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.

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Materials Data on Ca(AsPd)2 by Materials Project

CaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent As3- atoms to form CaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent CaAs8 hexagonal bipyramids. All Ca–As bond lengths are 3.32 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent CaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.49 Å.

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