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.