DOE OSTI2020
Sc6N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.17 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.32 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.15 Å) and one longer (2.21 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.27 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.20 Å) and one longer (2.26 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.25 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.15 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.28 Å. In the fifth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.20 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.18–2.28 Å. In the sixth Sc+2.67+ site, Sc+2.67+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing ScNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Sc–N bond length is 2.20 Å. There are a spread of Sc–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc+2.67+ atoms to form NSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, and edges with six OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second N3- site, N3- is bonded to six Sc+2.67+ atoms to form NSc6 octahedra that share a cornercorner with one NSc5 square pyramid, corners with five OSc5 square pyramids, edges with two equivalent NSc5 square pyramids, and edges with ten OSc5 square pyramids. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, edges with two equivalent NSc5 square pyramids, and edges with four OSc5 square pyramids. The corner-sharing octahedral tilt angles are 6°.