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DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.47 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. All Fe–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe3+ atoms.

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Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Ca–O bond lengths are 2.20 Å. Co3+ is bonded to six equivalent O2- atoms to form distorted CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. There are four shorter (1.91 Å) and two longer (2.39 Å) Co–O bond lengths. O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co3+ atoms.

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Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.15 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 1.96 Å. O2- is bonded to one Ca2+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OCaCo3 tetrahedra.

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Materials Data on Ca(NiO2)2 by Materials Project

NiOCaONiO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nickel dihydroxide molecules and one NiOCaO sheet oriented in the (0, 1, -1) direction. In the NiOCaO sheet, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.40–2.43 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Ni3+ atom.

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Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.18 Å) and two longer (2.20 Å) Ca–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.

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Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Ca–O bond lengths are 2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.

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Materials Data on Ca(CuO2)2 by Materials Project

Ca2CuO2(CuO2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three copper(ii) hydroxide molecules and one Ca2CuO2 cluster. In the Ca2CuO2 cluster, Ca2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ca–O bond length is 1.54 Å. Cu3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.57 Å. O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Cu3+ atom.

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Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the orthorhombic Pnma 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 2.42–2.44 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.73 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted edge-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 2.21–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Sb3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Sb3+ atoms.

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Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CaB2H2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent H1- atoms. All Ca–H bond lengths are 2.10 Å. B is bonded in a single-bond geometry to one H1- atom. The B–H bond length is 1.24 Å. H1- is bonded to three equivalent Ca2+ and one B atom to form a mixture of edge and corner-sharing HCa3B tetrahedra.

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Materials Data on Ca(CO2)2 by Materials Project

CaC2O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C3+ atom.

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Materials Data on Ca(InS2)2 by Materials Project

CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–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 In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.

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Materials Data on Ca(BH)2 by Materials Project

CaB2H2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four CaB2H2 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded in a 4-coordinate geometry to four H1- atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Ca–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.25 Å. In the second B site, B is bonded in a distorted single-bond geometry to one H1- atom. The B–H bond length is 1.26 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one B atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one B atom.

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Materials Data on Ca(FeSi)2 by Materials Project

CaFe2Si2 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 Si4- atoms. All Ca–Si bond lengths are 3.08 Å. Fe3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.62 Å.

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Materials Data on Ca(InP)2 by Materials Project

CaIn2P2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CaIn2P2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P3- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 2.97 Å. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.63 Å. P3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ca(FeAs)2 by Materials Project

CaFe2As2 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 3.17 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.31 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms.

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Materials Data on Ca(NCl)2 by Materials Project

CaCl2N2 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of eight ammonia molecules and two CaCl2 sheets oriented in the (0, 1, 0) direction. In each CaCl2 sheet, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

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Materials Data on Ca(SiRh)2 by Materials Project

CaRh2Si2 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 Si4- atoms. All Ca–Si bond lengths are 3.17 Å. Rh3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. All Rh–Si bond lengths are 2.40 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

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Materials Data on Ca(Mo3S4)2 by Materials Project

CaMo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.74–3.12 Å. There are three inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, 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 2.41–2.61 Å. In the second Mo+2.33+ site, 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 2.44–2.61 Å. In the third Mo+2.33+ site, 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 2.40–2.60 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ca2+ and three Mo+2.33+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Mo+2.33+ atoms.

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