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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 seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.61–3.78 Å. There are a spread of Ca–Mg bond distances ranging from 3.40–3.77 Å. In the second Ca site, Ca is bonded to seven Ca and five Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa7Mg5 cuboctahedra. There are two shorter (3.61 Å) and two longer (3.76 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.61 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to six Ca and six Mg atoms. Both Ca–Ca bond lengths are 3.61 Å. There are a spread of Ca–Mg bond distances ranging from 3.26–3.70 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and four Mg atoms. Both Mg–Mg bond lengths are 3.44 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Ca and two equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca 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 six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. In the second Ca site, Ca is bonded to six equivalent Ca and six Mg atoms to form CaCa6Mg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with seven CaCa6Mg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Ca–Ca bond lengths are 3.48 Å. All Ca–Mg bond lengths are 3.51 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CaCa6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CaCa6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.28 Å) and six longer (3.48 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form distorted MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å. In the third Mg site, Mg is bonded to six Ca and six equivalent Mg atoms to form distorted MgCa6Mg6 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, edges with twelve CaCa6Mg6 cuboctahedra, faces with eight MgCa3Mg9 cuboctahedra, and faces with twelve CaCa6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.48 Å.

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 two Ca2Mg sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.40 Å) and two longer (3.46 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.45 Å) and two longer (3.51 Å) Ca–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with fourteen equivalent CaCa8Mg4 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Mg4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.79 Å. There are two shorter (3.67 Å) and two longer (3.72 Å) Ca–Mg bond lengths. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with six equivalent MgCa12 cuboctahedra, corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eighteen equivalent CaCa8Mg4 cuboctahedra, faces with eight equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa is Tetraauricupride structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.43–3.45 Å. Mg is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing CaCa6Mg6 cuboctahedra. There are four 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 3.48–3.56 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the trigonal P-3m1 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, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.94 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to three equivalent Ca and three equivalent Mg atoms to form a mixture of distorted edge, corner, and face-sharing CaCa3Mg3 cuboctahedra. All Ca–Mg bond lengths are 3.52 Å. Mg is bonded in a 6-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Mg by Materials Project

Ca2Mg crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.43–3.57 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to two equivalent Ca and ten equivalent Mg atoms. Both Ca–Ca bond lengths are 3.59 Å. There are a spread of Ca–Mg bond distances ranging from 3.33–3.69 Å. Mg is bonded in a 11-coordinate geometry to five equivalent Ca and six equivalent Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Mg by Materials Project

Ca5Mg 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 ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen equivalent CaCa10Mg2 cuboctahedra, edges with four equivalent MgCa12 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.83 Å. Both Ca–Mg bond lengths are 3.74 Å. In the second Ca site, Ca is bonded to nine Ca and three equivalent Mg atoms to form CaCa9Mg3 cuboctahedra that share corners with nine equivalent CaCa9Mg3 cuboctahedra, corners with nine equivalent MgCa12 cuboctahedra, edges with eighteen CaCa10Mg2 cuboctahedra, faces with three equivalent MgCa12 cuboctahedra, and faces with seventeen CaCa10Mg2 cuboctahedra. All Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.77 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with eighteen equivalent CaCa9Mg3 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa10Mg2 cuboctahedra, faces with two equivalent MgCa12 cuboctahedra, and faces with eighteen CaCa10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗