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DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ge4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.84 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.78 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–N bond length. There are two shorter (1.95 Å) and one longer (2.14 Å) Ge–O bond lengths. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and three equivalent O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN3O tetrahedra and edges with six GeN3O3 octahedra. All Ge–N bond lengths are 2.01 Å. All Ge–O bond lengths are 1.96 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. All Ge–N bond lengths are 1.91 Å. The Ge–O bond length is 1.93 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. All Ge–N bond lengths are 1.90 Å. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.04 Å. The Ge–O bond length is 1.95 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to six N3- atoms to form GeN6 octahedra that share corners with six GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Ge–N bond lengths. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Ge–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O is beta indium sulfide-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. All Ge–N bond lengths are 2.01 Å. Both Ge–O bond lengths are 1.92 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four equivalent GeN4 tetrahedra and edges with six GeN4O2 octahedra. There are three shorter (2.01 Å) and one longer (2.02 Å) Ge–N bond lengths. Both Ge–O bond lengths are 1.95 Å. In the third Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ge4+ atoms to form a mixture of distorted corner and edge-sharing NGe4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge4+ atoms. O2- is bonded in a 3-coordinate geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. All Ge–N bond lengths are 1.87 Å. The Ge–O bond length is 1.78 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge11N11O5 by Materials Project

Ge11N11O5 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ge+3.91+ sites. In the first Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 2.00–2.04 Å. The Ge–O bond length is 1.94 Å. In the second Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 1.98–2.03 Å. There are a spread of Ge–O bond distances ranging from 1.92–2.05 Å. In the third Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.92 Å) and one longer (1.94 Å) Ge–N bond length. The Ge–O bond length is 2.02 Å. In the fourth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.92 Å) and three longer (1.93 Å) Ge–N bond length. In the fifth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with six GeN4 tetrahedra and edges with six GeN5O octahedra. There are a spread of Ge–N bond distances ranging from 1.97–2.02 Å. The Ge–O bond length is 2.13 Å. In the sixth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- and two equivalent O2- atoms to form GeN4O2 octahedra that share corners with four GeN4 tetrahedra and edges with six GeN3O3 octahedra. There are a spread of Ge–N bond distances ranging from 2.01–2.05 Å. Both Ge–O bond lengths are 1.95 Å. In the seventh Ge+3.91+ site, Ge+3.91+ is bonded to three N3- and three O2- atoms to form GeN3O3 octahedra that share corners with three equivalent GeN4 tetrahedra and edges with six GeN5O octahedra. All Ge–N bond lengths are 2.00 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Ge–O bond length. In the eighth Ge+3.91+ site, Ge+3.91+ is bonded to five N3- and one O2- atom to form GeN5O octahedra that share corners with five GeN4 tetrahedra and edges with six GeN5O octahedra. There are three shorter (2.02 Å) and two longer (2.05 Å) Ge–N bond lengths. The Ge–O bond length is 1.96 Å. In the ninth Ge+3.91+ site, Ge+3.91+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ge–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted edge-sharing NGe4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Ge+3.91+ atoms to form distorted corner-sharing NGe4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Ge+3.91+ atoms to form a mixture of distorted edge and corner-sharing NGe4 trigonal pyramids. In the sixth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the eighth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ge+3.91+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ge+3.91+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ge+3.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge+3.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2N2O by Materials Project

Ge2N2O crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to two N3- and two O2- atoms to form corner-sharing GeN2O2 tetrahedra. There is one shorter (1.83 Å) and one longer (1.84 Å) Ge–N bond length. There is one shorter (1.78 Å) and one longer (1.87 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.85 Å. The Ge–O bond length is 1.96 Å. In the third Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.83–1.85 Å. The Ge–O bond length is 1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is two shorter (1.86 Å) and one longer (1.87 Å) Ge–N bond length. The Ge–O bond length is 1.79 Å. In the sixth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There is one shorter (1.83 Å) and two longer (1.85 Å) Ge–N bond length. The Ge–O bond length is 1.80 Å. In the seventh Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.77–1.87 Å. The Ge–O bond length is 2.02 Å. In the eighth Ge4+ site, Ge4+ is bonded to three N3- and one O2- atom to form corner-sharing GeN3O tetrahedra. There are a spread of Ge–N bond distances ranging from 1.84–1.86 Å. The Ge–O bond length is 1.79 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Ge4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗