Materials Data on In3NO3 by Materials Project

In3NO3 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to two equivalent N3- and four O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.18 Å. There are two shorter (2.27 Å) and two longer (2.30 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to one N3- and three O2- atoms to form corner-sharing InNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. The In–N bond length is 2.10 Å. There are two shorter (2.16 Å) and one longer (2.18 Å) In–O bond lengths. In the third In3+ site, In3+ is bonded to two equivalent N3- and four O2- atoms to form InN2O4 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. Both In–N bond lengths are 2.17 Å. There are two shorter (2.28 Å) and two longer (2.31 Å) In–O bond lengths. In the fourth In3+ site, In3+ is bonded to one N3- and five O2- atoms to form InNO5 octahedra that share corners with six equivalent InNO3 tetrahedra and edges with six InN2O4 octahedra. The In–N bond length is 2.16 Å. There are a spread of In–O bond distances ranging from 2.23–2.28 Å. N3- is bonded to four In3+ atoms to form distorted corner-sharing NIn4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms.