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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiH5S(NO2)2 by Materials Project

LiN2H5SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonia molecules, four ammonia molecules, and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4SNO4 by Materials Project

LiNH4SO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one LiSO4 framework. In the LiSO4 framework, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Li–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH2SNO3 by Materials Project

LiSO3NH2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SNO3 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.52 Å. In the second N5+ site, N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. In the second S2- site, S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share corners with four LiO4 tetrahedra. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one S2- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4SNO4 by Materials Project

LiNH4SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one LiSO4 framework. In the LiSO4 framework, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4SNO4 by Materials Project

LiNH4SO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of eight ammonium molecules and two LiSO4 sheets oriented in the (0, 0, 1) direction. In each LiSO4 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH4SNO5 by Materials Project

LiNH4SO5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two LiNH4SO5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom.

36 MATERIALS SCIENCE↗