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10 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mo2C by Materials Project

Mo2C is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mo2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. There are a spread of Mo–C bond distances ranging from 2.11–2.14 Å. C4- is bonded to six equivalent Mo2+ atoms to form a mixture of corner and edge-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Molybdenum Carbide MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.13 Å) and three longer (2.26 Å) Mo–C bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent C4- atoms to form a mixture of distorted edge and corner-sharing MoC6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mo–C bond lengths are 2.19 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C4- site, C4- is bonded to six Mo4+ atoms to form a mixture of face, edge, and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 5–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent C4- atoms to form a mixture of distorted edge, face, and corner-sharing MoC6 pentagonal pyramids. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing CMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–C bond lengths are 2.19 Å. C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six C4- atoms to form a mixture of edge, face, and corner-sharing MoC6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. In the second C4- site, C4- is bonded to six equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing CMo6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2C by Materials Project

Mo2C is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction. Mo2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.17 Å. C4- is bonded to six equivalent Mo2+ atoms to form distorted edge-sharing CMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC by Materials Project

MoC is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo4+ is bonded to four equivalent C4- atoms to form corner-sharing MoC4 tetrahedra. All Mo–C bond lengths are 2.03 Å. C4- is bonded to four equivalent Mo4+ atoms to form corner-sharing CMo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3C2 by Materials Project

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo3C2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.11 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six equivalent C4- atoms to form edge-sharing MoC6 octahedra. All Mo–C bond lengths are 2.20 Å. C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo4C3 by Materials Project

Mo4C3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mo4C3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.21 Å) and three longer (2.22 Å) Mo–C bond lengths. In the second Mo3+ site, Mo3+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.06 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six equivalent Mo3+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3C2 by Materials Project

Mo3C2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mo2C sheet oriented in the (0, 0, 1) direction and one Mo4C3 sheet oriented in the (0, 0, 1) direction. In the Mo2C sheet, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.14 Å. C4- is bonded to six equivalent Mo+2.67+ atoms to form edge-sharing CMo6 octahedra. In the Mo4C3 sheet, there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Mo–C bond lengths are 2.07 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six Mo+2.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗