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DOE OSTI2020

Materials Data on Ca(AsRu)2 by Materials Project

Ca(RuAs)2 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 As3- atoms. All Ca–As bond lengths are 3.29 Å. Ru2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ru2+, and one As3- atom. The As–As bond length is 2.77 Å.

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Materials Data on Ca(SiPd)2 by Materials Project

Ca(PdSi)2 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 PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent CaSi8 hexagonal bipyramids. All Ca–Si bond lengths are 3.24 Å. Pd3+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CaSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CaSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.47 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd3+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

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Materials Data on Ca(CoAs)2 by Materials Project

Ca(CoAs)2 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 As3- atoms. All Ca–As bond lengths are 3.16 Å. Co2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.33 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co2+, and one As3- atom. The As–As bond length is 2.80 Å.

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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 in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.52 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond 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 two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped 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 two equivalent Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom.

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Materials Data on Ca(H2N)2 by Materials Project

Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Ca(HoSe2)2 by Materials Project

Ca(HoSe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.95 Å) and four longer (3.00 Å) Ca–Se bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share edges with four equivalent CaSe6 octahedra and edges with six HoSe6 octahedra. There are four shorter (2.86 Å) and two longer (2.87 Å) Ho–Se bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with two equivalent CaSe6 octahedra, and edges with six HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.82 Å) and four longer (2.89 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of corner and edge-sharing SeCa2Ho3 square pyramids.

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Materials Data on Ca(CeTe2)2 by Materials Project

Ca(CeTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent Te2- atoms to form distorted CaTe8 hexagonal bipyramids that share corners with eight equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CaTe8 hexagonal bipyramids, and faces with eight equivalent CeTe8 hexagonal bipyramids. There are four shorter (3.20 Å) and four longer (3.45 Å) Ca–Te bond lengths. Ce3+ is bonded to eight equivalent Te2- atoms to form distorted CeTe8 hexagonal bipyramids that share corners with four equivalent CaTe8 hexagonal bipyramids, corners with four equivalent CeTe8 hexagonal bipyramids, edges with four equivalent CeTe8 hexagonal bipyramids, faces with four equivalent CaTe8 hexagonal bipyramids, and faces with four equivalent CeTe8 hexagonal bipyramids. There are a spread of Ce–Te bond distances ranging from 3.22–3.42 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ce3+ atoms.

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Materials Data on Ca(PPd)2 by Materials Project

Ca(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.15 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.49 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.18 Å.

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Materials Data on Ca(MnP)2 by Materials Project

Ca(MnP)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 MnP4 tetrahedra, edges with six equivalent CaP6 octahedra, and edges with six equivalent MnP4 tetrahedra. All Ca–P bond lengths are 2.91 Å. Mn2+ is bonded to four equivalent P3- atoms to form MnP4 tetrahedra that share corners with six equivalent CaP6 octahedra, corners with six equivalent MnP4 tetrahedra, edges with three equivalent CaP6 octahedra, and edges with three equivalent MnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are one shorter (2.27 Å) and three longer (2.30 Å) Mn–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mn2+ atoms.

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Materials Data on Ca(SiAu)2 by Materials Project

Ca(AuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Ca–Au bond lengths are 3.34 Å. Au1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Si atoms. All Au–Si bond lengths are 2.58 Å. Si is bonded in a 5-coordinate geometry to four equivalent Au1- and one Si atom. The Si–Si bond length is 2.32 Å.

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Materials Data on Ca(GaO2)2 by Materials Project

CaGa2O4 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.66 Å. In the second 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 2.28–2.69 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 are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. 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 1.85–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth 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 1.85–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga2 tetrahedra.

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Materials Data on Ca(CuP)2 by Materials Project

Ca(CuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent P3- atoms to form CaP8 hexagonal bipyramids that share corners with sixteen equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, edges with eight equivalent CuP4 tetrahedra, and faces with four equivalent CaP8 hexagonal bipyramids. All Ca–P bond lengths are 3.07 Å. Cu2+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent CaP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent CaP8 hexagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.39 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Cu2+, and one P3- atom. The P–P bond length is 2.31 Å.

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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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