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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMg2Ni9 by Materials Project

CaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Ca–Ni bond lengths. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.79–2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ca, three equivalent Mg, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiCa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiCa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiCa2Mg3Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMgNi4 by Materials Project

MgCaNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Ni atoms. All Ca–Mg bond lengths are 3.03 Å. All Ca–Ni bond lengths are 2.90 Å. Mg is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Ni atoms. All Mg–Ni bond lengths are 2.90 Å. Ni is bonded to three equivalent Ca, three equivalent Mg, and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiCa3Mg3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.49 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3MgNi14 by Materials Project

Ca3MgNi14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.88–3.26 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to one Mg and eighteen Ni atoms. The Ca–Mg bond length is 3.44 Å. There are a spread of Ca–Ni bond distances ranging from 2.88–3.24 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Ni atoms. All Ca–Mg bond lengths are 3.14 Å. There are a spread of Ca–Ni bond distances ranging from 2.87–2.99 Å. Mg is bonded in a 12-coordinate geometry to four Ca and twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.84–3.04 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six Ni atoms. There are three shorter (2.44 Å) and three longer (2.46 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Ca, one Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa4MgNi7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the sixth Ni site, Ni is bonded to three Ca, two equivalent Mg, and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiCa3Mg2Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.50 Å. In the seventh Ni site, Ni is bonded to four Ca and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiCa4Ni8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to three equivalent Ca, three equivalent Mg, and six Ni atoms to form NiCa3Mg3Ni6 cuboctahedra that share corners with twelve NiCa4MgNi7 cuboctahedra, edges with six equivalent NiCa3Mg3Ni6 cuboctahedra, and faces with eighteen NiCa4MgNi7 cuboctahedra.

36 MATERIALS SCIENCE↗