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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMg5 by Materials Project

CaMg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with eighteen equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with six equivalent MgCa3Mg9 cuboctahedra. There are six shorter (3.29 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 in a 12-coordinate geometry to two equivalent Ca and eight Mg atoms. There are four shorter (3.18 Å) and four longer (3.26 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with nine equivalent CaMg12 cuboctahedra, corners with nine equivalent MgCa3Mg9 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with five equivalent MgCa3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å.

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 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 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↗