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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbCrN by Materials Project

NbCrN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NbCrN sheet oriented in the (0, 0, 1) direction. Nb is bonded to five equivalent N atoms to form a mixture of distorted edge and corner-sharing NbN5 square pyramids. There are four shorter (2.17 Å) and one longer (2.35 Å) Nb–N bond lengths. Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.04 Å. N is bonded to five equivalent Nb and one Cr atom to form a mixture of edge and corner-sharing NNb5Cr octahedra. The corner-sharing octahedral tilt angles are 15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrN2 by Materials Project

CrNbN2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CrNbN2 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.19 Å) and four longer (2.26 Å) Nb–N bond lengths. Cr3+ is bonded in a single-bond geometry to one N3- atom. The Cr–N bond length is 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Nb3+ and one Cr3+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Nb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrN3 by Materials Project

CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrN2 by Materials Project

CrNbN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb3+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are one shorter (2.21 Å) and four longer (2.27 Å) Nb–N bond lengths. Cr3+ is bonded in a 5-coordinate geometry to five N3- atoms. There is four shorter (1.91 Å) and one longer (1.92 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Nb3+ and one Cr3+ atom to form NNb5Cr octahedra that share corners with four equivalent NNb5Cr octahedra, corners with four equivalent NCr4 tetrahedra, and edges with eight equivalent NNb5Cr octahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to four equivalent Cr3+ atoms to form NCr4 tetrahedra that share corners with four equivalent NNb5Cr octahedra, corners with four equivalent NCr4 tetrahedra, and edges with four equivalent NCr4 tetrahedra. The corner-sharing octahedral tilt angles are 57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Cr3N by Materials Project

Cr3Nb3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a distorted bent 150 degrees geometry to six Cr and two equivalent N atoms. There are two shorter (2.81 Å) and four longer (2.92 Å) Nb–Cr bond lengths. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.46 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form distorted CrNb6Cr6 cuboctahedra that share corners with nine CrNb6Cr6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen CrNb6Cr6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cr–Cr bond lengths are 2.54 Å. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent CrNb6Cr6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with six equivalent CrNb6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°.

36 MATERIALS SCIENCE↗