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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the orthorhombic Imm2 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 four equivalent MgCa4Mg8 cuboctahedra, corners with fourteen equivalent CaCa2Mg10 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with sixteen MgCa4Mg8 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eighteen MgCa4Mg8 cuboctahedra. Both Ca–Ca bond lengths are 3.37 Å. There are a spread of Ca–Mg bond distances ranging from 3.34–3.41 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with four equivalent CaCa2Mg10 cuboctahedra, corners with fourteen equivalent MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa2Mg10 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.41 Å. 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 equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa2Mg10 cuboctahedra, edges with twelve MgCa4Mg8 cuboctahedra, faces with six equivalent CaCa2Mg10 cuboctahedra, and faces with fourteen MgCa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Mg atoms. There are eight shorter (3.25 Å) and two longer (3.49 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.

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 3.42–3.46 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 monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven equivalent Mg atoms. There are a spread of Ca–Mg bond distances ranging from 3.46–3.53 Å. Mg is bonded in a 9-coordinate geometry to seven equivalent Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa 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 a mixture of distorted corner, edge, and face-sharing CaCa9Mg3 cuboctahedra. There are six shorter (3.64 Å) and three longer (3.86 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.48 Å. Mg is bonded in a 12-coordinate geometry to three equivalent Ca and three equivalent Mg atoms. All Mg–Mg bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.72 Å. Mg is bonded to twelve equivalent Ca atoms to form MgCa12 cuboctahedra that share corners with twelve equivalent MgCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve equivalent CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form CaCa3Mg9 cuboctahedra that share corners with nine equivalent CaCa3Mg9 cuboctahedra, corners with nine equivalent MgCa6Mg6 cuboctahedra, edges with six equivalent CaCa3Mg9 cuboctahedra, faces with three equivalent MgCa6Mg6 cuboctahedra, and faces with five equivalent CaCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.47 Å. There are six shorter (3.46 Å) and three longer (3.47 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and four Mg atoms. There are two shorter (3.21 Å) and two longer (3.33 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to six equivalent Ca and six equivalent Mg atoms to form MgCa6Mg6 cuboctahedra that share corners with eighteen equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa6Mg6 cuboctahedra, faces with two equivalent MgCa6Mg6 cuboctahedra, and faces with six equivalent CaCa3Mg9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.79 Å. Both Ca–Mg bond lengths are 3.68 Å. In the second 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 two shorter (3.73 Å) and two longer (3.78 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.71 Å. In the third Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form distorted CaCa8Mg4 cuboctahedra that share corners with ten equivalent CaCa8Mg4 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. Both Ca–Ca bond lengths are 3.78 Å. There are two shorter (3.72 Å) and two longer (3.73 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to ten Ca atoms.

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 CaMg5 by Materials Project

CaMg5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaMg12 cuboctahedra, edges with twelve equivalent MgCa2Mg10 cuboctahedra, and faces with twenty MgCa2Mg10 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.39 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen equivalent MgCa2Mg10 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with fourteen MgCa2Mg10 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with sixteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.40 Å. 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 six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgCa3Mg9 cuboctahedra, edges with eighteen MgCa2Mg10 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with sixteen MgCa2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Ca and eight Mg atoms. There are two shorter (3.55 Å) and two longer (3.73 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.31–3.63 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ca and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.57 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Mg 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 six Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with twelve CaCa6Mg6 cuboctahedra, edges with nine CaCa5Mg7 cuboctahedra, and faces with eight CaCa6Mg6 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.64–3.75 Å. There are a spread of Ca–Mg bond distances ranging from 3.42–3.80 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 six equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa6Mg6 cuboctahedra, and faces with nine CaCa6Mg6 cuboctahedra. There are one shorter (3.50 Å) and two longer (3.64 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.49–3.64 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 3.64 Å. There are a spread of Ca–Mg bond distances ranging from 3.43–3.71 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Ca and two equivalent Mg atoms. In the third Mg site, Mg is bonded in a 9-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3 by Materials Project

Mg3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Mg atoms to form CaMg12 cuboctahedra that share corners with twelve equivalent CaMg12 cuboctahedra, edges with twenty-four equivalent MgCa4Mg8 cuboctahedra, faces with six equivalent CaMg12 cuboctahedra, and faces with twelve equivalent MgCa4Mg8 cuboctahedra. All Ca–Mg bond lengths are 3.37 Å. Mg is bonded to four equivalent Ca and eight equivalent Mg atoms to form MgCa4Mg8 cuboctahedra that share corners with twelve equivalent MgCa4Mg8 cuboctahedra, edges with eight equivalent CaMg12 cuboctahedra, edges with sixteen equivalent MgCa4Mg8 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with fourteen equivalent MgCa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg5 by Materials Project

CaMg5 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 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 MgMg12 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve equivalent MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. All Ca–Ca bond lengths are 3.30 Å. All Ca–Mg bond lengths are 3.47 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 MgCa3Mg9 cuboctahedra that share corners with eighteen MgCa3Mg9 cuboctahedra, edges with six equivalent CaCa6Mg6 cuboctahedra, edges with twelve MgCa3Mg9 cuboctahedra, faces with six equivalent CaCa6Mg6 cuboctahedra, and faces with fourteen MgCa3Mg9 cuboctahedra. There are three shorter (3.27 Å) and six longer (3.30 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 CaCa6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgCa3Mg9 cuboctahedra, a faceface with one CaCa6Mg6 cuboctahedra, and faces with nineteen MgCa3Mg9 cuboctahedra. There are three shorter (3.29 Å) and six longer (3.30 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 eighteen MgCa3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.30 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 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 three equivalent Mg atoms to form a mixture of distorted edge and corner-sharing CaMg3 cuboctahedra. There are one shorter (3.41 Å) and two longer (3.49 Å) Ca–Mg bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.50 Å) and two longer (3.54 Å) Ca–Mg bond lengths. Mg is bonded in a 9-coordinate geometry to seven Ca and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg by Materials Project

MgCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with four equivalent CaCa8Mg4 cuboctahedra, corners with eight equivalent MgCa12 cuboctahedra, edges with twenty-four CaCa8Mg4 cuboctahedra, faces with six equivalent MgCa12 cuboctahedra, and faces with twelve CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.73 Å. All Ca–Mg bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to eight Ca and four equivalent Mg atoms to form CaCa8Mg4 cuboctahedra that share corners with twelve equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. All Ca–Mg bond lengths are 3.73 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with four equivalent MgCa12 cuboctahedra, corners with eight equivalent CaCa8Mg4 cuboctahedra, edges with eight equivalent MgCa12 cuboctahedra, edges with sixteen equivalent CaCa8Mg4 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with fourteen CaCa8Mg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2 by Materials Project

Mg2Ca crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six Mg atoms to form distorted CaCa6Mg6 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with four equivalent CaCa6Mg6 cuboctahedra, edges with fourteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are two shorter (3.44 Å) and four longer (3.54 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.68 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ca and eight Mg atoms to form distorted MgCa4Mg8 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with three equivalent CaCa6Mg6 cuboctahedra, edges with fifteen MgCa4Mg8 cuboctahedra, faces with eight equivalent CaCa6Mg6 cuboctahedra, and faces with twelve MgCa4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.46 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent CaCa6Mg6 cuboctahedra, corners with twelve MgCa4Mg8 cuboctahedra, edges with seven equivalent MgCa4Mg8 cuboctahedra, edges with eleven equivalent CaCa6Mg6 cuboctahedra, faces with four equivalent CaCa6Mg6 cuboctahedra, and faces with sixteen MgCa4Mg8 cuboctahedra. There are two shorter (3.27 Å) and two longer (3.44 Å) Mg–Mg bond lengths.

36 MATERIALS SCIENCE↗