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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four SiN4 tetrahedra and edges with six SiN4O2 octahedra. There are a spread of Si–N bond distances ranging from 1.87–1.90 Å. Both Si–O bond lengths are 1.81 Å. In the second Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN3O3 octahedra. All Si–N bond lengths are 1.91 Å. Both Si–O bond lengths are 1.80 Å. In the third Si4+ site, Si4+ is bonded to six equivalent N3- atoms to form SiN6 octahedra that share corners with six equivalent SiN4 tetrahedra and edges with six equivalent SiN4O2 octahedra. All Si–N bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SiN3O3 octahedra that share corners with three equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. All Si–O bond lengths are 1.82 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. All Si–N bond lengths are 1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted edge and corner-sharing NSi4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the third N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded to four Si4+ atoms to form distorted edge-sharing NSi4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Si–N bond distances ranging from 1.81–1.92 Å. There is one shorter (1.85 Å) and one longer (2.07 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of Si–N bond distances ranging from 1.80–1.91 Å. There is one shorter (1.86 Å) and one longer (2.07 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing SiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Si–N bond distances ranging from 1.83–1.93 Å. There is one shorter (1.80 Å) and one longer (2.03 Å) Si–O bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Si4+ atoms to form distorted NSi4 trigonal pyramids that share corners with two equivalent OSi4 trigonal pyramids, corners with four NSi4 trigonal pyramids, an edgeedge with one OSi4 trigonal pyramid, and edges with two NSi4 trigonal pyramids. In the second N3- site, N3- is bonded to four Si4+ atoms to form distorted NSi4 trigonal pyramids that share corners with two equivalent NSi4 trigonal pyramids, corners with two equivalent OSi4 trigonal pyramids, and edges with two NSi4 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Si4+ atoms. In the second O2- site, O2- is bonded to four Si4+ atoms to form distorted OSi4 trigonal pyramids that share corners with eight NSi4 trigonal pyramids and edges with two equivalent NSi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to three equivalent N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.64 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2N2O by Materials Project

Si2N2O 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 Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Si–N bond length. Both Si–O bond lengths are 1.82 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.77 Å) and two longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form SiN4O2 octahedra that share corners with four equivalent SiN4 tetrahedra and edges with six SiN4O2 octahedra. All Si–N bond lengths are 1.89 Å. Both Si–O bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Si4+ atoms. In the second N3- site, N3- is bonded to four Si4+ atoms to form a mixture of distorted corner and edge-sharing NSi4 trigonal pyramids. O2- is bonded in a 3-coordinate geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si17NO34 by Materials Project

(SiO2)34N2 is beta Tridymite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one SiO2 framework. In the SiO2 framework, there are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.59 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.61 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to two Si atoms. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗