DOE OSTI2020
Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sn–N bond distances ranging from 2.07–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.14–2.39 Å. In the second Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.17–2.25 Å. The Sn–O bond length is 2.26 Å. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.09–2.16 Å. There are one shorter (2.21 Å) and two longer (2.30 Å) Sn–O bond lengths. In the fourth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are one shorter (2.10 Å) and two longer (2.17 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.28 Å. In the fifth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.10–2.16 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.36 Å. In the sixth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.12–2.30 Å. The Sn–O bond length is 2.31 Å. In the seventh Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sn–N bond distances ranging from 2.15–2.24 Å. The Sn–O bond length is 2.27 Å. In the eighth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.20 Å. There are a spread of Sn–O bond distances ranging from 2.16–2.23 Å. In the ninth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Sn–O bond lengths. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.20 Å. There are one shorter (2.27 Å) and one longer (2.31 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.14–2.20 Å. There are one shorter (2.19 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form distorted SnN5O octahedra that share corners with six SnN5O octahedra and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.22 Å. The Sn–O bond length is 2.44 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.12–2.28 Å. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Sn–N bond distances ranging from 2.16–2.20 Å. There are one shorter (2.18 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to six N3- atoms to form distorted SnN6 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.31 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra and edges with six SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sn–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.19 Å) and one longer (2.29 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and edges with three OSn4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, and edges with three NSn4 tetrahedra. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, and edges with three NSn4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and edges with two OSn4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form NSn4 trigonal pyramids that share a cornercorner with one NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with six OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyramids, corners with four NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with eight NSn4 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, corners with two NSn4 trigonal pyramids, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with three NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sn4+ atoms. In the fourth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with three NSn4 tetrahedra, corners with three OSn4 trigonal pyrami