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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn2SnN2 by Materials Project

Zn2SnN2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2SnN2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.98–2.63 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (1.99 Å) and one longer (2.02 Å) Zn–N bond lengths. Sn2+ is bonded in an L-shaped geometry to two N3- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Zn2+ and one Sn2+ atom. In the second N3- site, N3- is bonded to three Zn2+ and one Sn2+ atom to form corner-sharing NZn3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnN)2 by Materials Project

Zn(SnN)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Zn(SnN)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.05 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Sn–N bond lengths. N3- is bonded to two equivalent Zn2+ and two equivalent Sn2+ atoms to form corner-sharing NZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSnN2 by Materials Project

ZnSnN2 is Chalcopyrite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.07–2.09 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two equivalent Sn4+ atoms to form corner-sharing NZn2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗