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Results for “H-Li-N-O”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiH6NO6 by Materials Project

LiNH4O5H2O crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four water molecules and two LiNH4O5 ribbons oriented in the (0, 0, 1) direction. In each LiNH4O5 ribbon, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.22 Å) Li–O bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form a mixture of distorted corner and edge-sharing OLi2H2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2NO3 by Materials Project

LiNH2O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiNH2O3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. N3+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Li1+ and one N3+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2N3O by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4(NO2)3 by Materials Project

(LiH4(NO3)2)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four LiH4(NO3)2 clusters. In each LiH4(NO3)2 cluster, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.06 Å) Li–O bond lengths. N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

36 MATERIALS SCIENCE↗