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DOE OSTI2020

Materials Data on Ca5Mg by Materials Project

Ca5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.99 Å. All Ca–Mg bond lengths are 3.53 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa3Mg3 cuboctahedra, and faces with thirteen CaCa12 cuboctahedra. There are six shorter (3.82 Å) and three longer (3.96 Å) Ca–Ca bond lengths. In the third Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa3Mg3 cuboctahedra, edges with eighteen CaCa12 cuboctahedra, and faces with twenty CaCa3Mg3 cuboctahedra. All Ca–Ca bond lengths are 3.82 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg5 by Materials Project

CaMg5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with six equivalent MgCa2Mg10 cuboctahedra, edges with five MgCa3Mg9 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eight MgCa3Mg9 cuboctahedra. Both Ca–Ca bond lengths are 3.31 Å. There are a spread of Ca–Mg bond distances ranging from 3.31–3.44 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.31 Å. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with six equivalent MgCa3Mg9 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with six equivalent MgCa2Mg10 cuboctahedra, faces with five equivalent CaCa2Mg10 cuboctahedra, and faces with five MgCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with six equivalent MgCa2Mg10 cuboctahedra, edges with three equivalent CaCa2Mg10 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, faces with three equivalent CaCa2Mg10 cuboctahedra, and faces with five MgCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca and eleven Mg atoms. There are two shorter (3.21 Å) and two longer (3.31 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca and nine Mg atoms. Both Mg–Mg bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is beta-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca is bonded to nine equivalent Ca and three equivalent Mg atoms to form distorted CaCa9Mg3 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, edges with twelve equivalent CaCa9Mg3 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve equivalent CaCa9Mg3 cuboctahedra. There are six shorter (3.45 Å) and three longer (3.79 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.50 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa9Mg3 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa9Mg3 cuboctahedra, and faces with thirteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent CaCa9Mg3 cuboctahedra, corners with twelve MgCa3Mg9 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa9Mg3 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.30 Å) and six longer (3.45 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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Materials Data on Ca5Mg by Materials Project

Ca5Mg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with eighteen CaCa12 cuboctahedra, edges with six CaCa8Mg4 cuboctahedra, and faces with eight CaCa12 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.84–3.88 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.84 Å. All Ca–Mg bond lengths are 3.76 Å. In the third Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa10Mg2 cuboctahedra. There are four shorter (3.75 Å) and two longer (3.84 Å) Ca–Ca bond lengths. Both Ca–Mg bond lengths are 3.73 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.62 Å. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.63 Å. Mg is bonded in a distorted q6 geometry to ten Ca atoms.

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Materials Data on Ca2Mg by Materials Project

Ca2Mg 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 to six Ca and six equivalent Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa8Mg4 cuboctahedra, edges with eleven equivalent CaCa8Mg4 cuboctahedra, and faces with fourteen CaCa6Mg6 cuboctahedra. There are two shorter (3.61 Å) and four longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.59 Å) and four longer (3.68 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa8Mg4 cuboctahedra. There are four shorter (3.62 Å) and two longer (3.75 Å) Ca–Ca bond lengths. There are two shorter (3.52 Å) and two longer (3.71 Å) Ca–Mg bond lengths. Mg is bonded in a 10-coordinate geometry to ten Ca atoms.

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Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and eight Mg atoms to form distorted CaCa4Mg8 cuboctahedra that share corners with six equivalent CaCa4Mg8 cuboctahedra, edges with fourteen CaCa4Mg8 cuboctahedra, and faces with eight equivalent CaCa5Mg7 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.69 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.70 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with twelve equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa4Mg8 cuboctahedra, and faces with eight CaCa4Mg8 cuboctahedra. There are one shorter (3.49 Å) and two longer (3.58 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.64 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are two shorter (3.41 Å) and four longer (3.56 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.48 Å. Mg is bonded in a body-centered cubic geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.46 Å) and two longer (3.52 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded to two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.56 Å. Mg is bonded in a distorted hexagonal planar geometry to six Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaMg2 by Materials Project

Mg2Ca is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen equivalent MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. All Ca–Mg bond lengths are 3.50 Å. Mg is bonded to three equivalent Ca and nine equivalent Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with seven equivalent CaCa6Mg6 cuboctahedra, and faces with thirteen equivalent MgCa3Mg9 cuboctahedra. There are three shorter (3.33 Å) and six longer (3.47 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 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 to eight Ca and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.69–3.87 Å. There are two shorter (3.63 Å) and two longer (3.80 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.59 Å. Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to five Ca and five Mg atoms to form distorted CaCa5Mg5 cuboctahedra that share corners with twelve CaCa5Mg5 cuboctahedra, an edgeedge with one CaCa5Mg7 cuboctahedra, and faces with five CaCa5Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.58–3.85 Å. There are a spread of Ca–Mg bond distances ranging from 3.44–3.48 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. There are two shorter (3.58 Å) and one longer (3.82 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.71 Å. In the third Ca site, Ca is bonded to five Ca and seven Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa5Mg7 cuboctahedra. Both Ca–Ca bond lengths are 3.58 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.84 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Ca and three Mg atoms. There are one shorter (3.21 Å) and two longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Ca and three Mg atoms. Both Mg–Mg bond lengths are 3.31 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to five Ca and four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca2Mg sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Mg atoms to form distorted corner-sharing CaMg2 cuboctahedra. Both Ca–Mg bond lengths are 3.49 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.47 Å) and two longer (3.48 Å) Ca–Mg bond lengths. Mg is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.83 Å. All Ca–Mg bond lengths are 3.64 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of edge and face-sharing CaCa6Mg6 cuboctahedra. All Ca–Mg bond lengths are 3.68 Å. Mg is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four Ca and eight Mg atoms to form a mixture of distorted face and corner-sharing CaCa4Mg8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.71 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.37–3.63 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and eight Mg atoms. Both Ca–Ca bond lengths are 3.45 Å. There are a spread of Ca–Mg bond distances ranging from 3.25–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three Ca and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.38–3.51 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Ca and five Mg atoms. There are one shorter (3.22 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Ca and six Mg atoms. There are two shorter (3.28 Å) and two longer (3.45 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to four Ca and seven Mg atoms. Both Mg–Mg bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to seven equivalent Ca and five equivalent Mg atoms to form a mixture of distorted edge, face, and corner-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.51–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.53–3.74 Å. Mg is bonded in a 10-coordinate geometry to ten equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing CaMg12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.41 Å) Ca–Mg bond lengths. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and six equivalent Mg atoms. There are two shorter (3.28 Å) and four longer (3.29 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗