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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg14FeC by Materials Project

Mg14FeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.26 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg, one Fe, and one C atom. Both Mg–Mg bond lengths are 2.86 Å. The Mg–Fe bond length is 2.91 Å. The Mg–C bond length is 2.26 Å. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.44 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg, one Fe, and one C atom. The Mg–Mg bond length is 3.08 Å. The Mg–Fe bond length is 2.82 Å. The Mg–C bond length is 2.28 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Fe atom. The Mg–Fe bond length is 2.75 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and one Fe atom. The Mg–Fe bond length is 2.94 Å. Fe is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted pentagonal pyramidal geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14FeC by Materials Project

Mg14FeC crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional and consists of one methane molecule and one Mg14Fe framework. In the Mg14Fe framework, there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with six equivalent MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with six MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Fe bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.05 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Fe atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Fe bond length is 3.01 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with five MgMg10Fe2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗