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DOE OSTI2020

Materials Data on CaNi4B by Materials Project

CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

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Materials Data on Ca3(AlSi)2 by Materials Project

Ca3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of distorted edge and face-sharing CaAl8Si4 cuboctahedra. All Ca–Al bond lengths are 3.31 Å. All Ca–Si bond lengths are 3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ca–Al bond lengths are 3.15 Å. There are one shorter (3.14 Å) and four longer (3.15 Å) Ca–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.55 Å. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al atoms.

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Materials Data on RbCa3 by Materials Project

RbCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.01 Å) and six longer (4.63 Å) Rb–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Rb and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.01 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to six equivalent Rb and eight equivalent Ca atoms.

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Materials Data on RbCa3 by Materials Project

RbCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ca atoms to form RbCa12 cuboctahedra that share corners with four equivalent RbCa12 cuboctahedra, corners with eight equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen equivalent CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and eight longer (4.13 Å) Rb–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Rb and eight Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with twelve equivalent CaRb4Ca8 cuboctahedra, edges with eight equivalent RbCa12 cuboctahedra, edges with sixteen CaRb4Ca8 cuboctahedra, faces with four equivalent RbCa12 cuboctahedra, and faces with fourteen CaRb4Ca8 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.13 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Rb and eight equivalent Ca atoms to form CaRb4Ca8 cuboctahedra that share corners with four equivalent CaRb4Ca8 cuboctahedra, corners with eight equivalent RbCa12 cuboctahedra, edges with twenty-four CaRb4Ca8 cuboctahedra, faces with six equivalent RbCa12 cuboctahedra, and faces with twelve CaRb4Ca8 cuboctahedra.

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Materials Data on LiCa3 by Materials Project

Ca3Li is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to twelve Ca atoms. There are four shorter (3.68 Å) and eight longer (3.81 Å) Li–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Li and eight Ca atoms to form a mixture of distorted edge, face, and corner-sharing CaLi4Ca8 cuboctahedra. There are four shorter (3.68 Å) and four longer (3.81 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Li and eight equivalent Ca atoms to form a mixture of edge, face, and corner-sharing CaLi4Ca8 cuboctahedra.

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Materials Data on Ca3SnH2 by Materials Project

Ca3SnH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two equivalent Sn and four equivalent H atoms. Both Ca–Sn bond lengths are 3.47 Å. All Ca–H bond lengths are 2.26 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to three equivalent Sn and two equivalent H atoms. There are two shorter (3.32 Å) and one longer (3.46 Å) Ca–Sn bond lengths. Both Ca–H bond lengths are 2.24 Å. Sn is bonded in a 8-coordinate geometry to eight Ca atoms. H is bonded to four Ca atoms to form a mixture of edge and corner-sharing HCa4 tetrahedra.

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Materials Data on Ca3Pt2 by Materials Project

Ca3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pt atoms. All Ca–Pt bond lengths are 3.08 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.97–3.27 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.91 Å) and three longer (3.10 Å) Ca–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to eight Ca atoms.

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Materials Data on CaSbO3 by Materials Project

CaSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.91 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.87 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Sb–O bond distances ranging from 2.18–2.32 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are four shorter (2.02 Å) and two longer (2.16 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ca and two Sb atoms. In the third O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 tetrahedra. In the fourth O site, O is bonded to two Ca and two equivalent Sb atoms to form distorted corner-sharing OCa2Sb2 trigonal pyramids.

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Materials Data on NaCa3 by Materials Project

NaCa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ca atoms to form NaCa12 cuboctahedra that share corners with four equivalent NaCa12 cuboctahedra, corners with eight equivalent CaNa4Ca8 cuboctahedra, edges with eight equivalent NaCa12 cuboctahedra, edges with sixteen equivalent CaNa4Ca8 cuboctahedra, faces with four equivalent NaCa12 cuboctahedra, and faces with fourteen CaNa4Ca8 cuboctahedra. There are four shorter (3.81 Å) and eight longer (3.92 Å) Na–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Na and eight Ca atoms to form CaNa4Ca8 cuboctahedra that share corners with twelve equivalent CaNa4Ca8 cuboctahedra, edges with eight equivalent NaCa12 cuboctahedra, edges with sixteen CaNa4Ca8 cuboctahedra, faces with four equivalent NaCa12 cuboctahedra, and faces with fourteen CaNa4Ca8 cuboctahedra. There are four shorter (3.81 Å) and four longer (3.92 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Na and eight equivalent Ca atoms to form CaNa4Ca8 cuboctahedra that share corners with four equivalent CaNa4Ca8 cuboctahedra, corners with eight equivalent NaCa12 cuboctahedra, edges with twenty-four CaNa4Ca8 cuboctahedra, faces with six equivalent NaCa12 cuboctahedra, and faces with twelve CaNa4Ca8 cuboctahedra.

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Materials Data on Ca2GaSi by Materials Project

Ca2GaSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Si atoms. There are two shorter (3.20 Å) and one longer (3.24 Å) Ca–Ga bond lengths. All Ca–Si bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Ca–Ga bond lengths are 3.14 Å. There are one shorter (3.20 Å) and two longer (3.22 Å) Ca–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Si atoms. Both Ga–Si bond lengths are 2.55 Å. Si is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

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Materials Data on Ca5Pt2 by Materials Project

Ca5Pt2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.89–3.50 Å. In the second Ca site, Ca is bonded to four equivalent Pt atoms to form distorted edge-sharing CaPt4 tetrahedra. There are two shorter (3.01 Å) and two longer (3.07 Å) Ca–Pt bond lengths. In the third Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.94–3.12 Å. Pt is bonded in a 7-coordinate geometry to eight Ca atoms.

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Materials Data on Ca2GaAg by Materials Project

Ca2AgGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ag and four equivalent Ga atoms. There are two shorter (3.18 Å) and one longer (3.35 Å) Ca–Ag bond lengths. All Ca–Ga bond lengths are 3.19 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ag and three equivalent Ga atoms. All Ca–Ag bond lengths are 3.20 Å. There are two shorter (3.22 Å) and one longer (3.30 Å) Ca–Ga bond lengths. Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ag–Ga bond lengths are 2.76 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.

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Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.82 Å) and six longer (3.92 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form distorted CaCa3Mg3 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and faces with two equivalent CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

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Materials Data on Ca15Ni(IrO6)4 by Materials Project

Ca15Ni(IrO6)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.82 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.74 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.77 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are two shorter (2.34 Å) and four longer (2.35 Å) Ca–O bond lengths. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.34 Å) Ca–O bond lengths. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are four shorter (2.18 Å) and two longer (2.21 Å) Ni–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted face and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 31–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the ninth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted edge, face, and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted face and corner-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 29–66°.

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Materials Data on Ca2GaSn by Materials Project

Ca2GaSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Sn atoms. There are one shorter (3.23 Å) and two longer (3.38 Å) Ca–Ga bond lengths. All Ca–Sn bond lengths are 3.27 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Sn atoms. All Ca–Ga bond lengths are 3.26 Å. There are one shorter (3.27 Å) and two longer (3.35 Å) Ca–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.80 Å. Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

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Materials Data on Ca5Pd2 by Materials Project

Ca5Pd2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.92–3.58 Å. In the second Ca site, Ca is bonded to four equivalent Pd atoms to form distorted edge-sharing CaPd4 tetrahedra. There are two shorter (3.05 Å) and two longer (3.06 Å) Ca–Pd bond lengths. In the third Ca site, Ca is bonded in a 3-coordinate geometry to three equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.21 Å. Pd is bonded in a 7-coordinate geometry to eight Ca atoms.

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Materials Data on Ca2PtAu by Materials Project

Ca2PtAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Au atoms. All Ca–Pt bond lengths are 3.09 Å. There are one shorter (3.05 Å) and two longer (3.13 Å) Ca–Au bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Au atoms. There are one shorter (3.02 Å) and two longer (3.15 Å) Ca–Pt bond lengths. All Ca–Au bond lengths are 3.09 Å. Pt is bonded in a 9-coordinate geometry to seven Ca and two equivalent Au atoms. Both Pt–Au bond lengths are 2.81 Å. Au is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.

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Materials Data on SrCa3 by Materials Project

SrCa3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with eight equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen equivalent CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen CaSr4Ca8 cuboctahedra. There are eight shorter (3.98 Å) and four longer (4.01 Å) Sr–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with twelve equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen CaSr4Ca8 cuboctahedra. There are four shorter (3.98 Å) and four longer (4.01 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Sr and eight equivalent Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent CaSr4Ca8 cuboctahedra, corners with eight equivalent SrCa12 cuboctahedra, edges with twenty-four CaSr4Ca8 cuboctahedra, faces with six equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra.

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