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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe11MoC4 by Materials Project

MoFe5C2(Fe3C)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe3C sheet oriented in the (0, 1, 0) direction and one MoFe5C2 sheet oriented in the (0, 1, 0) direction. In the Fe3C sheet, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the MoFe5C2 sheet, Mo is bonded in a square co-planar geometry to four C atoms. There are a spread of Mo–C bond distances ranging from 2.10–2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11MoC4 by Materials Project

MoFe11C4 is Cementite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to eleven Fe and three C atoms. There are a spread of Mo–Fe bond distances ranging from 2.55–2.70 Å. There are a spread of Mo–C bond distances ranging from 2.17–2.42 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There are one shorter (1.96 Å) and one longer (2.04 Å) Fe–C bond lengths. In the second Fe site, Fe is bonded in a bent 150 degrees geometry to two equivalent Mo and two C atoms. There is one shorter (1.96 Å) and one longer (1.99 Å) Fe–C bond length. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. Both Fe–C bond lengths are 1.98 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Mo and two C atoms. There is one shorter (1.94 Å) and one longer (1.97 Å) Fe–C bond length. In the fifth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Mo and two C atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–C bond length. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to three C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.27 Å. In the seventh Fe site, Fe is bonded in a distorted water-like geometry to two C atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–C bond length. In the eighth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Mo and two C atoms. Both Fe–C bond lengths are 2.06 Å. In the ninth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted water-like geometry to one Mo and two C atoms. There are one shorter (1.99 Å) and one longer (2.01 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a 3-coordinate geometry to three C atoms. There are two shorter (2.00 Å) and one longer (2.26 Å) Fe–C bond lengths. There are four inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms. In the third C site, C is bonded in a 6-coordinate geometry to one Mo and six Fe atoms. In the fourth C site, C is bonded in a 7-coordinate geometry to one Mo and six Fe atoms.

36 MATERIALS SCIENCE↗