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DOE OSTI2020

Materials Data on ZrNbC2 by Materials Project

ZrNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr3+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–C bond lengths are 2.34 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Zr3+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing CZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrNb3C4 by Materials Project

ZrNb3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zr–C bond lengths are 2.33 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six C4- atoms to form NbC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent ZrC6 octahedra, and edges with nine NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Nb–C bond lengths are 2.26 Å. In the second Nb4+ site, Nb4+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Nb4+ atoms to form a mixture of corner and edge-sharing CZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Nb4+ atoms to form a mixture of corner and edge-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr3NbC4 by Materials Project

Zr3NbC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent NbC6 octahedra, edges with three equivalent NbC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.34 Å) and three longer (2.36 Å) Zr–C bond lengths. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–C bond lengths are 2.35 Å. Nb5+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–C bond lengths are 2.28 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr+3.67+ and three equivalent Nb5+ atoms to form a mixture of edge and corner-sharing CZr3Nb3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗