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DOE OSTI2020

Materials Data on Ca(CuSi)2 by Materials Project

CaCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Si4- atoms to form CaSi8 hexagonal bipyramids that share corners with sixteen equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent CuSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.10 Å. Cu3+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Cu–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.

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Materials Data on Ca(MnAs)2 by Materials Project

CaMn2As2 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 MnAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Ca–As bond lengths are 2.99 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are one shorter (2.41 Å) and three longer (2.44 Å) Mn–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing AsCa3Mn4 pentagonal bipyramids.

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Materials Data on Ca(PtO2)2 by Materials Project

CaPt2O4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. Pt3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Pt3+ atoms.

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Materials Data on Ca(B3O5)2 by Materials Project

CaB6O10 crystallizes in the monoclinic P2_1/c 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 2.32–2.99 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms.

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Materials Data on Ca(FeP)2 by Materials Project

CaFe2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.05 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.20 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms.

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Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two CaB2H2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted single-bond geometry to five H1- atoms. There are a spread of Ca–H bond distances ranging from 2.23–2.72 Å. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to three H1- atoms. There is one shorter (1.40 Å) and two longer (1.79 Å) B–H bond length. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two B atoms. In the second H1- site, H1- is bonded to four equivalent Ca2+ and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing HCa4B2 octahedra. The corner-sharing octahedral tilt angles are 77°.

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Materials Data on Ca(YbS2)2 by Materials Project

CaYb2S4 is Magnesium tetraboride-derived structured and 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 (3.19 Å) Ca–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.84–2.95 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Yb3+ atoms.

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Materials Data on Ca(InTe2)2 by Materials Project

CaIn2Te4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Ca–Te bond lengths are 3.50 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.84 Å. Te2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In3+ atoms.

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Materials Data on Ca(CdAs)2 by Materials Project

CaCd2As2 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 CdAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.74 Å) and one longer (2.89 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Cd4 pentagonal bipyramids.

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Materials Data on Ca(ZnSb)2 by Materials Project

CaZn2Sb2 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 ZnSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Ca–Sb bond lengths are 3.23 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.72 Å) and one longer (2.82 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Zn4 pentagonal bipyramids.

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Materials Data on Ca(CdSb)2 by Materials Project

CaCd2Sb2 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 CdSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, and edges with six equivalent CdSb4 tetrahedra. All Ca–Sb bond lengths are 3.27 Å. Cd2+ is bonded to four equivalent Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with six equivalent CdSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with three equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are three shorter (2.92 Å) and one longer (3.02 Å) Cd–Sb bond lengths. Sb3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SbCa3Cd4 pentagonal bipyramids.

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Materials Data on Ca(CuO)2 by Materials Project

CaCu2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.27 Å) and four longer (2.67 Å) Ca–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded to three equivalent Ca2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids.

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Materials Data on Ca(AlSi)2 by Materials Project

CaAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Si4- atoms to form CaSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent CaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Ca–Si bond lengths are 3.04 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent CaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent CaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.52 Å) and one longer (2.60 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Ca2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiCa3Al4 pentagonal bipyramids.

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Materials Data on Ca(BO2)2 by Materials Project

CaB2O4 crystallizes in the orthorhombic Pccn 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 2.31–2.64 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms.

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Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.72 Å) and six longer (3.11 Å) Ca–S bond lengths. Mo+2.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four equivalent Mo+2.33+ atoms.

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Materials Data on Ca(SbO3)2 by Materials Project

CaSb2O6 is Hydrophilite-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 SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.43 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sb5+ atoms.

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Materials Data on Ca(CdP)2 by Materials Project

CaCd2P2 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 CdP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ca–P bond lengths are 3.01 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. There are three shorter (2.64 Å) and one longer (2.83 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing PCa3Cd4 pentagonal bipyramids.

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Materials Data on Ca(ZnAs)2 by Materials Project

CaZn2As2 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 ZnAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent ZnAs4 tetrahedra. All Ca–As bond lengths are 3.03 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are three shorter (2.55 Å) and one longer (2.63 Å) Zn–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Zn4 pentagonal bipyramids.

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