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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb2Mo2C3 by Materials Project

Nb2Mo2C3 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb2Mo2C3 sheets oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.14 Å. Mo+2.50+ 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 (2.19 Å) and three longer (2.24 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Nb+3.50+ and three equivalent Mo+2.50+ atoms to form CNb3Mo3 octahedra that share corners with three equivalent CMo6 octahedra and edges with nine CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six equivalent Mo+2.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMoC2 by Materials Project

NbMoC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.24 Å. Mo3+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–C bond lengths are 2.21 Å. C4- is bonded to three equivalent Nb5+ and three equivalent Mo3+ atoms to form a mixture of corner and edge-sharing CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMo3C4 by Materials Project

NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent MoC6 octahedra, edges with six equivalent NbC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.23 Å. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six C4- atoms to form MoC6 octahedra that share corners with three equivalent NbC6 octahedra, corners with three equivalent MoC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine MoC6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.18 Å) and three longer (2.23 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ 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 1°. All Mo–C bond lengths are 2.20 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Mo+3.67+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to three equivalent Nb5+ and three equivalent Mo+3.67+ atoms to form a mixture of edge and corner-sharing CNb3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗