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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co3Mo3N by Materials Project

Co3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.67–2.73 Å. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six equivalent Mo and six Co atoms. All Co–Co bond lengths are 2.51 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent CoCo6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Mo3N by Materials Project

Co2Mo3N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Mo is bonded in a bent 150 degrees geometry to six equivalent Co and two equivalent N atoms. There are a spread of Mo–Co bond distances ranging from 2.72–2.83 Å. Both Mo–N bond lengths are 2.09 Å. Co is bonded to nine equivalent Mo and three equivalent Co atoms to form CoCo3Mo9 cuboctahedra that share corners with fifteen equivalent CoCo3Mo9 cuboctahedra, edges with three equivalent NMo6 octahedra, faces with ten equivalent CoCo3Mo9 cuboctahedra, and faces with four equivalent NMo6 octahedra. All Co–Co bond lengths are 2.47 Å. N is bonded to six equivalent Mo atoms to form distorted NMo6 octahedra that share corners with six equivalent NMo6 octahedra, edges with six equivalent CoCo3Mo9 cuboctahedra, and faces with eight equivalent CoCo3Mo9 cuboctahedra. The corner-sharing octahedral tilt angles are 25°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoMo4N5 by Materials Project

Mo4CoN5 is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mo+3.25+ sites. In the first Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are two shorter (2.13 Å) and four longer (2.18 Å) Mo–N bond lengths. In the second Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–N bond lengths. In the third Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.19 Å) Mo–N bond lengths. In the fourth Mo+3.25+ site, Mo+3.25+ is bonded to six N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. There are four shorter (2.16 Å) and two longer (2.17 Å) Mo–N bond lengths. Co2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.07 Å) and two longer (2.36 Å) Co–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Mo+3.25+ and four equivalent Co2+ atoms. In the second N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the third N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fourth N3- site, N3- is bonded to six Mo+3.25+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to four equivalent Mo+3.25+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗