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DOE OSTI2020

Materials Data on CaCeMg2 by Materials Project

CaMg2Ce is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Ca–Mg bond lengths are 3.41 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms. All Mg–Ce bond lengths are 3.41 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form distorted CaCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with six equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.26–3.48 Å. Both Ca–Ce bond lengths are 3.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.36 Å. There are one shorter (3.28 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Ca, five Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.51 Å. Both Mg–Ce bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ca and six Mg atoms. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.47 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form distorted CeCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with six equivalent CeCa2Mg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.40 Å. Both Ca–Ce bond lengths are 3.41 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.41 Å. Both Mg–Ce bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. Both Mg–Ce bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with six equivalent CeCa2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.40 Å. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, faces with six equivalent CaCe2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. Both Mg–Ce bond lengths are 3.40 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg14 by Materials Project

CaMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.22–3.31 Å. Both Ca–Ce bond lengths are 3.34 Å. There are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.27 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.35 Å. In the sixth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the seventh Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.37 Å. The Mg–Ce bond length is 3.27 Å. In the eighth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, faces with three equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. In the ninth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, faces with three equivalent CaCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are two shorter (3.25 Å) and one longer (3.26 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.24 Å. In the tenth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCaCeMg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.23 Å) and one longer (3.30 Å) Mg–Ce bond lengths. In the eleventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.25 Å. In the twelfth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with four equivalent CeCa2Mg10 cuboctahedra, corners with ten MgCa2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.19 Å. In the thirteenth Mg site, Mg is bonded to one Ca, ten Mg, and one Ce atom to form distorted MgCaCeMg10 cuboctahedra that share corners with eighteen MgCaCeMg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CaCe2Mg10 cuboctahedra, a faceface with one CeCa2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. The Mg–Ca bond length is 3.28 Å. There are a spread of Mg–Mg bond distances ranging from 3.21–3.24 Å. The Mg–Ce bond length is 3.27 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗