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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCo3C by Materials Project

MgCCo3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Co atoms to form MgCo12 cuboctahedra that share corners with twelve equivalent MgCo12 cuboctahedra, faces with six equivalent MgCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. All Mg–Co bond lengths are 2.67 Å. Co is bonded in a distorted linear geometry to four equivalent Mg and two equivalent C atoms. Both Co–C bond lengths are 1.89 Å. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent MgCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CoC by Materials Project

Mg6CoC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6CoC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.25 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.54 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co and two equivalent C atoms. Both Mg–Co bond lengths are 2.60 Å. Both Mg–C bond lengths are 2.37 Å. Co is bonded to four Mg atoms to form distorted edge-sharing CoMg4 cuboctahedra. C is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CoC by Materials Project

Mg14CoC 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 2.96–3.23 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 3.12–3.28 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to one Co and one C atom. The Mg–Co bond length is 2.86 Å. The Mg–C bond length is 2.23 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 3.07–3.47 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to two Mg, one Co, and one C atom. The Mg–Co bond length is 2.81 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 Co atom. The Mg–Co bond length is 2.74 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Co atom. The Mg–Co bond length is 2.90 Å. Co 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↗