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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3Zn3N by Materials Project

Ti3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Ti–Zn bond distances ranging from 2.69–3.05 Å. Both Ti–N bond lengths are 2.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.51 Å. In the second Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent NTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Zn–Zn bond lengths are 2.77 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(ZnN)2 by Materials Project

Ti(ZnN)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Ti–N bond distances ranging from 1.90–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing ZnN5 square pyramids. There are a spread of Zn–N bond distances ranging from 2.13–2.54 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 2.12–2.19 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ti2+ and five Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTiZn5 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. In the second N3- site, N3- is bonded to two equivalent Ti2+ and four Zn2+ atoms to form a mixture of distorted corner and edge-sharing NTi2Zn4 octahedra. The corner-sharing octahedra tilt angles range from 7–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnN2 by Materials Project

Ti2ZnN2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti2ZnN2 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.90 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.04 Å. N3- is bonded to two equivalent Ti2+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2ZnN by Materials Project

Ti2ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a rectangular see-saw-like geometry to one Zn and four equivalent N atoms. The Ti–Zn bond length is 2.80 Å. There are two shorter (2.08 Å) and two longer (2.11 Å) Ti–N bond lengths. In the second Ti site, Ti is bonded in an L-shaped geometry to six equivalent Zn and two equivalent N atoms. There are four shorter (2.83 Å) and two longer (2.94 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. Zn is bonded in a 11-coordinate geometry to seven Ti and four equivalent Zn atoms. There are two shorter (2.50 Å) and two longer (2.99 Å) Zn–Zn bond lengths. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3ZnN by Materials Project

Ti3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.71 Å) and one longer (2.76 Å) Ti–Zn bond lengths. Both Ti–N bond lengths are 2.07 Å. In the second Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Ti–Zn bond lengths are 2.71 Å. Both Ti–N bond lengths are 2.13 Å. Zn is bonded in a 8-coordinate geometry to eight Ti atoms. N is bonded to six Ti atoms to form a mixture of corner and edge-sharing NTi6 octahedra. The corner-sharing octahedral tilt angles are 22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZnN2 by Materials Project

TiZnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four equivalent TiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Ti–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent TiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.

36 MATERIALS SCIENCE↗