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DOE OSTI2020

Materials Data on Ca3(ClO3)2 by Materials Project

Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.

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Materials Data on KCa3 by Materials Project

KCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All K–Ca bond lengths are 3.93 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.93 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

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Materials Data on Ca5As3O14 by Materials Project

Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atom to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.

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Materials Data on Ca2CuAg by Materials Project

Ca2AgCu 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 Cu atoms. There are two shorter (3.11 Å) and one longer (3.25 Å) Ca–Ag bond lengths. All Ca–Cu bond lengths are 3.16 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ag and three equivalent Cu atoms. All Ca–Ag bond lengths are 3.17 Å. There are two shorter (3.12 Å) and one longer (3.24 Å) Ca–Cu bond lengths. Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.74 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.

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Materials Data on CaMg by Materials Project

MgCa 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 edge, face, and corner-sharing CaCa12 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.89 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 twelve CaCa12 cuboctahedra, edges with twelve CaCa12 cuboctahedra, and a faceface with one CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

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Materials Data on Ca3Mg by Materials Project

MgCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.60 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Mg atoms. All Ca–Mg bond lengths are 3.60 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

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Materials Data on BaCa3 by Materials Project

BaCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with eight equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen equivalent CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are eight shorter (4.02 Å) and four longer (4.16 Å) Ba–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form distorted CaBa4Ca8 cuboctahedra that share corners with twelve equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are four shorter (4.02 Å) and four longer (4.16 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Ba and eight equivalent Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent CaBa4Ca8 cuboctahedra, corners with eight equivalent BaCa12 cuboctahedra, edges with twenty-four CaBa4Ca8 cuboctahedra, faces with six equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra.

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Materials Data on Ca5P3O13 by Materials Project

Ca5P3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.86 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded to three Ca and one P atom to form distorted edge-sharing OCa3P tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.

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Materials Data on Ca5Rh by Materials Project

Ca5Rh crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Rh sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to one Rh atom. The Ca–Rh bond length is 3.23 Å. In the second Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Ca–Rh bond lengths. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Rh atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Rh bond lengths. Rh is bonded in a 8-coordinate geometry to eight Ca atoms.

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Materials Data on CaFe2(AsO5)2 by Materials Project

CaFe2(AsO5)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.39 Å) and four longer (2.80 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two shorter (2.33 Å) and four longer (2.44 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of As–O bond distances ranging from 1.67–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Ca, one Fe, and one As atom. In the third O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ca, one Fe, and one As atom.

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Materials Data on CsCa3 by Materials Project

CsCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a distorted body-centered cubic geometry to fourteen Ca atoms. There are eight shorter (4.04 Å) and six longer (4.66 Å) Cs–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 Cs and four equivalent Ca atoms. All Ca–Ca bond lengths are 4.04 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Cs and eight equivalent Ca atoms.

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Materials Data on Ca3Pd2 by Materials Project

Ca3Pd2 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 Pd atoms. All Ca–Pd bond lengths are 3.09 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (2.95 Å) and three longer (3.14 Å) Ca–Pd bond lengths. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.42 Å. Pd is bonded in a 9-coordinate geometry to eight Ca and one Pd atom. The Pd–Pd bond length is 2.88 Å.

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Materials Data on CaSnAu by Materials Project

CaAuSn crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are four shorter (3.35 Å) and two longer (3.48 Å) Ca–Au bond lengths. There are four shorter (3.30 Å) and two longer (3.31 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are two shorter (3.24 Å) and four longer (3.35 Å) Ca–Au bond lengths. There are two shorter (3.42 Å) and four longer (3.43 Å) Ca–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six Ca, one Au, and three equivalent Sn atoms. The Au–Au bond length is 3.28 Å. There are two shorter (2.79 Å) and one longer (2.80 Å) Au–Sn bond lengths. Sn is bonded in a 3-coordinate geometry to six Ca, three equivalent Au, and one Sn atom. The Sn–Sn bond length is 3.03 Å.

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Materials Data on Ca3Zn by Materials Project

Ca3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.45 Å. In the second Ca site, Ca is bonded to four equivalent Ca and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing CaCa4Zn4 tetrahedra. All Ca–Zn bond lengths are 3.45 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

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Materials Data on CaB8O15 by Materials Project

CaB8O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.77 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one B atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one B atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms.

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Materials Data on NaCa3 by Materials Project

NaCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Na–Ca bond lengths are 3.76 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.76 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

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Materials Data on Ca5Si3O13 by Materials Project

Ca5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.88 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with six equivalent CaO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. All Si–O bond lengths are 1.64 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra.

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Materials Data on Li8CaSn7 by Materials Project

Li8CaSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Ca, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Ca bond length is 3.16 Å. There are one shorter (2.77 Å) and four longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 9-coordinate geometry to one Ca and six Sn atoms. The Li–Ca bond length is 3.22 Å. There are a spread of Li–Sn bond distances ranging from 2.88–3.32 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. Both Li–Li bond lengths are 2.98 Å. There are a spread of Li–Sn bond distances ranging from 2.87–3.28 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Ca, and five Sn atoms. The Li–Li bond length is 3.01 Å. The Li–Ca bond length is 3.21 Å. There are a spread of Li–Sn bond distances ranging from 2.81–3.08 Å. In the fifth Li site, Li is bonded to eight Li and four equivalent Sn atoms to form a mixture of corner and face-sharing LiLi8Sn4 cuboctahedra. All Li–Sn bond lengths are 3.23 Å. Ca is bonded in a 10-coordinate geometry to five Li and ten Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.38–3.46 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to four Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Li, two equivalent Ca, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Ca atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to eight Li, two equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 2.96 Å.

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