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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr3AlN by Materials Project

Zr3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Zr–Al bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Zr–Al bond lengths. Both Zr–N bond lengths are 2.27 Å. Al is bonded in a 9-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2AlN by Materials Project

Zr2AlN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Zr–Al bond lengths are 2.99 Å. All Zr–N bond lengths are 2.28 Å. Al is bonded in a 6-coordinate geometry to six equivalent Zr atoms. N is bonded to six equivalent Zr atoms to form edge-sharing NZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Al3N by Materials Project

Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAl3N4 by Materials Project

ZrAl3N4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent AlN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.16 Å) and four longer (2.26 Å) Zr–N bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Al–N bond distances ranging from 2.06–2.19 Å. In the second Al3+ site, Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with two equivalent AlN6 octahedra, corners with four equivalent ZrN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten AlN6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (1.99 Å) and two longer (2.16 Å) Al–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Al3+ atoms to form a mixture of edge and corner-sharing NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to two equivalent Zr3+ and four Al3+ atoms to form NZr2Al4 octahedra that share corners with six equivalent NZr2Al4 octahedra and edges with twelve NAl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form a mixture of edge and corner-sharing NZr2Al4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3AlN4 by Materials Project

Zr3AlN4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Zr–N bond distances ranging from 2.23–2.28 Å. In the second Zr3+ site, Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent AlN6 octahedra, corners with four equivalent ZrN6 octahedra, and edges with twelve ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.27 Å) and two longer (2.47 Å) Zr–N bond lengths. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four equivalent AlN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.27 Å) Al–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr3+ and one Al3+ atom to form a mixture of corner and edge-sharing NZr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form NZr2Al4 octahedra that share corners with six NZr2Al4 octahedra and edges with twelve NZr5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded to six Zr3+ atoms to form NZr6 octahedra that share corners with six NZr2Al4 octahedra and edges with twelve NZr5Al octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlN2 by Materials Project

ZrAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Zr–N bond lengths. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Al–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form a mixture of edge and corner-sharing NZr2Al4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr3+ and two equivalent Al3+ atoms to form NZr4Al2 octahedra that share corners with six equivalent NZr4Al2 octahedra and edges with twelve NZr2Al4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗