Materials Data on Sc39N34 by Materials Project

Abstract

(Sc3N2)2(Sc2N)2Sc29N28 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc29N28 sheet oriented in the (0, 0, 1) direction; two Sc2N sheets oriented in the (0, 0, 1) direction; and two Sc3N2 sheets oriented in the (0, 0, 1) direction. In the Sc29N28 sheet, there are eight inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.15 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.36 Å) Sc–N bond lengths. In the third Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.24 Å) and three longer (2.31 Å) Sc–N bond lengths. In the fourth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.29 Å) Sc–N bond lengths. In the fifth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.28 Å) Sc–N bond lengths. In the sixth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the seventh Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the eighth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Sc bond lengths are 2.27 Å. In each Sc2N sheet, there are two inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. N3- is bonded to six Sc+2.62+ atoms to form edge-sharing NSc6 octahedra. In each Sc3N2 sheet, there are three inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.30 Å. In the third Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.